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 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 | ChemrytIQ |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 | ChemrytIQ |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 | ChemrytIQ |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 | ChemrytIQ |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |