5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 243770
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(n(nc1)C(CC)CC)C)C(=O)O
• Canonical SMILES: CCC(n1ncc(c1C)C(=O)O)CC
• InChI: InChI=1S/C10H16N2O2/c1-4-8(5-2)12-7(3)9(6-11-12)10(13)14/h6,8H,4-5H2,1-3H3,(H,13,14)
• InChIKey: DCWBVUNRENAZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(pentan-3-yl)pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1-(pentan-3-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14609805
• PubChem SID: 164299680
• PubChem CID: 61270534

CALCULATED PROPERTIES

• Acid pKa: 3.2745357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15872172
• LogD (pH = 7.4): -1.3605697
• Log P: 1.9528136
• Molar Refractivity: 65.5827 cm^3
• Polarizability: 20.383953 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.126

Product Information

• Purity: 95%