5-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245450
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(n(nc1)CC(C)C)C)C(=O)O
• Canonical SMILES: CC(Cn1ncc(c1C)C(=O)O)C
• InChI: InChI=1S/C9H14N2O2/c1-6(2)5-11-7(3)8(4-10-11)9(12)13/h4,6H,5H2,1-3H3,(H,12,13)
• InChIKey: PXSREVWYXLMXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(2-methylpropyl)pyrazole-4-carboxylic acid
• Synonyms: 5-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11185526
• PubChem SID: 164301360
• PubChem CID: 23088354

CALCULATED PROPERTIES

• Acid pKa: 3.276759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7324658
• LogD (pH = 7.4): -1.9346151
• Log P: 1.3730671
• Molar Refractivity: 61.1115 cm^3
• Polarizability: 18.552315 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.687

Product Information

• Purity: 95%