1-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283746
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(nn(cc1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1ccc(n1)C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-6(2)5-10-4-3-7(9-10)8(11)12/h3-4,6H,5H2,1-2H3,(H,11,12)
• InChIKey: OJNMBVZDZDXYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2-methylpropyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805220
• PubChem SID: 180669277
• PubChem CID: 19619887

CALCULATED PROPERTIES

• Acid pKa: 3.1719556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61570615
• LogD (pH = 7.4): -1.7615736
• Log P: 1.6888423
• Molar Refractivity: 55.5898 cm^3
• Polarizability: 16.80307 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%