2-(1-phenyl-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 237415
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(nc(cc1)CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1ccn(n1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)8-9-6-7-13(12-9)10-4-2-1-3-5-10/h1-7H,8H2,(H,14,15)
• InChIKey: BCRUWDVVJMOSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenyl-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (1-phenylpyrazol-3-yl)acetic acid
• Synonyms: 2-(1-phenyl-1H-pyrazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD17241440
• PubChem SID: 164293325
• PubChem CID: 13036402

CALCULATED PROPERTIES

• Acid pKa: 4.155431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.72033376
• LogD (pH = 7.4): -0.9815289
• Log P: 2.0826628
• Molar Refractivity: 55.3553 cm^3
• Polarizability: 21.59418 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%