2-[(1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)carbamoyl]benzoic acid

• ChemBase ID: 10868
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: N1=C(NC(=O)c2c(C(=O)O)cccc2)CCN1c1ccccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)O)NC1=NN(CC1)c1ccccc1
• InChI: InChI=1S/C17H15N3O3/c21-16(13-8-4-5-9-14(13)17(22)23)18-15-10-11-20(19-15)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,23)(H,18,19,21)
• InChIKey: OBTVALCREXQEBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(1-phenyl-4,5-dihydropyrazol-3-yl)carbamoyl]benzoic acid
• Synonyms: N-(1-Phenyl-4,5-dihydro-1H-pyrazol-3-yl)-phthalamic acid

Database IDs

• CAS Number: 304661-57-2
• MDL Number: MFCD01131669
• PubChem SID: 160974175
• PubChem CID: 773184

CALCULATED PROPERTIES

• Acid pKa: 3.3618228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80340356
• LogD (pH = 7.4): -0.63228196
• Log P: 1.1361454
• Molar Refractivity: 95.6418 cm^3
• Polarizability: 31.75438 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false