2-(1-phenyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 253306
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(ncc(c1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,14,15)
• InChIKey: DIVVPUUKTDJSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (1-phenylpyrazol-4-yl)acetic acid
• Synonyms: (1-phenyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• CAS Number: 35715-77-6
• MDL Number: MFCD09040437
• PubChem SID: 164309216
• PubChem CID: 16227746

CALCULATED PROPERTIES

• Acid pKa: 4.1672297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34504566
• LogD (pH = 7.4): -1.3600199
• Log P: 1.6968126
• Molar Refractivity: 55.7273 cm^3
• Polarizability: 21.593403 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%