1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 256269
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c1(c(n(nc1)c1ccc(cc1)C)C(C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1C(C)C)C(=O)O
• InChI: InChI=1S/C14H16N2O2/c1-9(2)13-12(14(17)18)8-15-16(13)11-6-4-10(3)5-7-11/h4-9H,1-3H3,(H,17,18)
• InChIKey: VWUWIEZEBLTGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-1-(4-methylphenyl)pyrazole-4-carboxylic acid
• Synonyms: 5-isopropyl-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10686832
• PubChem SID: 164312179
• PubChem CID: 8080972

CALCULATED PROPERTIES

• Acid pKa: 3.2402096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0662315
• LogD (pH = 7.4): -0.12323701
• Log P: 3.317125
• Molar Refractivity: 70.8624 cm^3
• Polarizability: 26.941734 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.938

Product Information

• Purity: 95%