1-(3-methylbutan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 274962
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1n(ccc1C(=O)O)C(C(C)C)C
• Canonical SMILES: CC(n1ccc(n1)C(=O)O)C(C)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)7(3)11-5-4-8(10-11)9(12)13/h4-7H,1-3H3,(H,12,13)
• InChIKey: MBJWBZBJUQQSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbutan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methylbutan-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-(3-methylbutan-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD18839036
• PubChem SID: 164330872
• PubChem CID: 54593442

CALCULATED PROPERTIES

• Acid pKa: 3.1715367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19945891
• LogD (pH = 7.4): -1.3450569
• Log P: 2.1054173
• Molar Refractivity: 60.0086 cm^3
• Polarizability: 18.63274 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.027

Product Information

• Purity: 95%