3-cyclohexyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 243963
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(cc(n[nH]1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1)C1CCCCC1
• InChI: InChI=1S/C10H14N2O2/c13-10(14)9-6-8(11-12-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
• InChIKey: UZBZBNDRCGYRRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-cyclohexyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-cyclohexyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD05170241
• PubChem SID: 164299873
• PubChem CID: 3252655

CALCULATED PROPERTIES

• Acid pKa: 3.5142953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.101518005
• LogD (pH = 7.4): -1.2774106
• Log P: 2.0998862
• Molar Refractivity: 52.6728 cm^3
• Polarizability: 19.74562 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%