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

• ChemBase ID: 247253
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(n(nc(c1)C)C(CC)CC)C(=O)O
• Canonical SMILES: CCC(n1nc(cc1C(=O)O)C)CC
• InChI: InChI=1S/C10H16N2O2/c1-4-8(5-2)12-9(10(13)14)6-7(3)11-12/h6,8H,4-5H2,1-3H3,(H,13,14)
• InChIKey: VDMCXBCWNUWDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-(pentan-3-yl)pyrazole-3-carboxylic acid
• Synonyms: 3-methyl-1-(pentan-3-yl)-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 164303163
• PubChem CID: 71695409

CALCULATED PROPERTIES

• Acid pKa: 3.313943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2784775
• LogD (pH = 7.4): -1.5028282
• Log P: 1.7625773
• Molar Refractivity: 64.902 cm^3
• Polarizability: 20.384235 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.426

Product Information

• Purity: 95%