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

• ChemBase ID: 30397
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(nc(c(c1C)CC(=O)O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)Cc1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C14H16N2O2/c1-10-13(8-14(17)18)11(2)16(15-10)9-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
• InChIKey: BYCNUIJLVUTOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06589791
• PubChem SID: 160993704
• PubChem CID: 1080743

CALCULATED PROPERTIES

• Acid pKa: 4.290777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79271114
• LogD (pH = 7.4): -0.9240543
• Log P: 1.8138256
• Molar Refractivity: 80.6228 cm^3
• Polarizability: 26.206131 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false