3-cyclohexyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 268954
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C10H14N2O2/c13-10(14)8-6-11-12-9(8)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
• InChIKey: MOCBJMTUHWKNAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-cyclohexyl-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-cyclohexyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 874908-44-8
• MDL Number: MFCD19706869; MFCD09864308
• PubChem SID: 164324864
• PubChem CID: 12140389

CALCULATED PROPERTIES

• Acid pKa: 3.4556198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09449903
• LogD (pH = 7.4): -1.222334
• Log P: 1.9817172
• Molar Refractivity: 52.7953 cm^3
• Polarizability: 19.743721 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%