4-[5-(4-Methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzaldehyde
CAS Number: 6239-41-4
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COc1ccc(C(C2)N(c3ccc(C=O)cc3)N=C2c2cccs2)cc1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C21H18N2O2S
Molecular Weight
362.452
Drug-likeness
2.3911
CAS
6239-41-4
InChI key
MZDSEIRRZDSIKG-HXUWFJFHSA-N
SMILES
COc1ccc(C(C2)N(c3ccc(C=O)cc3)N=C2c2cccs2)cc1
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 6239-41-4 |
| Molecule Name | 4-[5-(4-Methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzaldehyde |
| Molecular Formula | C21H18N2O2S |
| SMILES | COc1ccc(C(C2)N(c3ccc(C=O)cc3)N=C2c2cccs2)cc1 |
| InChI | InChI=1S/C21H18N2O2S/c1-25-18-10-6-16(7-11-18)20-13-19(21-3-2-12-26-21)22-23(20)17-8-4-15(14-24)5-9-17/h2-12,14,20H,13H2,1H3/t20-/m1/s1 |
| InChI Key | MZDSEIRRZDSIKG-HXUWFJFHSA-N |
| CanonicalSyTyLFy | 9dbc4a75bb5f619f |
| TotalMolweight | 362.452 |
| Molecular Weight | 362.452 |
| MonoisotopicMass | 362.108898 |
| CLogP | 4.8519 |
| CLogS | -4.901 |
| H Acceptors | 4 |
| TotalSurfaceArea | 276.55 |
| Relative PSA | 0.21139 |
| PolarSurfaceArea | 70.14 |
| Drug-likeness | 2.3911 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.53846 |
| Molecula Flexibility | 0.3547 |
| Molecular Complexity | 0.82134 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
| Property | Value |
| CAS Number | 6239-41-4 |
| Molecule Name | 4-[5-(4-Methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzaldehyde |
| Molecular Formula | C21H18N2O2S |
| SMILES | COc1ccc(C(C2)N(c3ccc(C=O)cc3)N=C2c2cccs2)cc1 |
| InChI | InChI=1S/C21H18N2O2S/c1-25-18-10-6-16(7-11-18)20-13-19(21-3-2-12-26-21)22-23(20)17-8-4-15(14-24)5-9-17/h2-12,14,20H,13H2,1H3/t20-/m1/s1 |
| InChI Key | MZDSEIRRZDSIKG-HXUWFJFHSA-N |
| CanonicalSyTyLFy | 9dbc4a75bb5f619f |
| TotalMolweight | 362.452 |
| Molecular Weight | 362.452 |
| MonoisotopicMass | 362.108898 |
| CLogP | 4.8519 |
| CLogS | -4.901 |
| H Acceptors | 4 |
| TotalSurfaceArea | 276.55 |
| Relative PSA | 0.21139 |
| PolarSurfaceArea | 70.14 |
| Drug-likeness | 2.3911 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.53846 |
| Molecula Flexibility | 0.3547 |
| Molecular Complexity | 0.82134 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
| Property | Value |
| CAS Number | 6239-41-4 |
| Molecule Name | 4-[5-(4-Methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]benzaldehyde |
| Molecular Formula | C21H18N2O2S |
| SMILES | COc1ccc(C(C2)N(c3ccc(C=O)cc3)N=C2c2cccs2)cc1 |
| InChI | InChI=1S/C21H18N2O2S/c1-25-18-10-6-16(7-11-18)20-13-19(21-3-2-12-26-21)22-23(20)17-8-4-15(14-24)5-9-17/h2-12,14,20H,13H2,1H3/t20-/m1/s1 |
| InChI Key | MZDSEIRRZDSIKG-HXUWFJFHSA-N |
| CanonicalSyTyLFy | 9dbc4a75bb5f619f |
| TotalMolweight | 362.452 |
| Molecular Weight | 362.452 |
| MonoisotopicMass | 362.108898 |
| CLogP | 4.8519 |
| CLogS | -4.901 |
| H Acceptors | 4 |
| TotalSurfaceArea | 276.55 |
| Relative PSA | 0.21139 |
| PolarSurfaceArea | 70.14 |
| Drug-likeness | 2.3911 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.53846 |
| Molecula Flexibility | 0.3547 |
| Molecular Complexity | 0.82134 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon | racemate |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 | ChemrytIQ |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 | ChemrytIQ |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |