3-(3-methylbutyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 121235
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1([nH]nc(c1)CCC(C)C)C(=O)O
• Canonical SMILES: CC(CCc1cc([nH]n1)C(=O)O)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)3-4-7-5-8(9(12)13)11-10-7/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: CTBFZIBBKPFHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbutyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3-methylbutyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-isopentyl-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162215588
• PubChem CID: 11845653

CALCULATED PROPERTIES

• Acid pKa: 3.5219297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13475643
• LogD (pH = 7.4): -1.51405
• Log P: 1.7093831
• Molar Refractivity: 49.8481 cm^3
• Polarizability: 18.629831 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true