5-methyl-1-(pentan-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 245994
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1c(cc(n1C(CC)CC)C)C(=O)O
• Canonical SMILES: CCC(n1nc(cc1C)C(=O)O)CC
• InChI: InChI=1S/C10H16N2O2/c1-4-8(5-2)12-7(3)6-9(11-12)10(13)14/h6,8H,4-5H2,1-3H3,(H,13,14)
• InChIKey: WNOFOVWDXIXMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(pentan-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(pentan-3-yl)pyrazole-3-carboxylic acid
• Synonyms: 5-methyl-1-(pentan-3-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• PubChem SID: 164301904
• PubChem CID: 71757848

CALCULATED PROPERTIES

• Acid pKa: 3.1756616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15981458
• LogD (pH = 7.4): -0.98755956
• Log P: 2.4625282
• Molar Refractivity: 65.2107 cm^3
• Polarizability: 20.38895 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%