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

• ChemBase ID: 283760
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(cn(nc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1ncc(c1)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-6(2)4-10-5-7(3-9-10)8(11)12/h3,5-6H,4H2,1-2H3,(H,11,12)
• InChIKey: GGCZGOHSQFDUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805368
• PubChem SID: 180669291
• PubChem CID: 19620019

CALCULATED PROPERTIES

• Acid pKa: 3.4271345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.764429
• LogD (pH = 7.4): -2.09449
• Log P: 1.302992
• Molar Refractivity: 55.9618 cm^3
• Polarizability: 16.797617 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.718

Product Information

• Purity: 95%