2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 122163
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(nc(c(c1C)CC(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-9-12(8-13(16)17)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: MPWLWTMWAUYATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid
• Synonyms: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid; (3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• CAS Number: 32710-88-6
• MDL Number: MFCD00475550
• PubChem SID: 162216516
• PubChem CID: 793026

CALCULATED PROPERTIES

• Acid pKa: 4.3731685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84181684
• LogD (pH = 7.4): -0.90312976
• Log P: 1.8267636
• Molar Refractivity: 65.4685 cm^3
• Polarizability: 25.117037 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%