Chemical : (1,3-Diphenyl-1H-furo[3,2-c]pyrazol-5-yl)acetic acid
Casrn : 62639-69-4 |
MolName : (1,3-Diphenyl-1H-furo[3,2-c]pyrazol-5-yl)acetic acid |
MolecularFormula : C19H14N2O3 |
Smiles : OC(Cc1cc(n(-c2ccccc2)nc2-c3ccccc3)c2o1)=O |
InChI : InChI=1S/C19H14N2O3/c22-17(23)12-15-11-16-19(24-15)18(13-7-3-1-4-8-13)20-21(16)14-9-5-2-6-10-14/h1-11H,12H2,(H,22,23) |
InChIK : AEDUWEKFNMANGD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1303b2aa1948f30f |
TotalMolweight : 318.331 |
Molweight : 318.331 |
MonoisotopicMass : 318.100443 |
CLogP : 2.6899 |
CLogS : -4.185 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 242.89 |
Relative PSA : 0.23916 |
PolarSurfaceArea : 68.26 |
Druglikeness : 2.8365 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45833 |
Molecula Flexibility : 0.38769 |
Molecular Complexity : 0.87558 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 20 |
Sp3Atoms : 2 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |