1-(butan-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 274960
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1c(ccn1C(CC)C)C(=O)O
• Canonical SMILES: CC(n1ccc(n1)C(=O)O)CC
• InChI: InChI=1S/C8H12N2O2/c1-3-6(2)10-5-4-7(9-10)8(11)12/h4-6H,3H2,1-2H3,(H,11,12)
• InChIKey: YDAUCZLFEXQTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(sec-butyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(butan-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805219
• PubChem SID: 164330870
• PubChem CID: 19619886

CALCULATED PROPERTIES

• Acid pKa: 3.1715622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5644132
• LogD (pH = 7.4): -1.7100264
• Log P: 1.7404445
• Molar Refractivity: 55.537 cm^3
• Polarizability: 16.802929 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.628

Product Information

• Purity: 95%