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

• ChemBase ID: 273409
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(cn(nc1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1)C1CCCCC1
• InChI: InChI=1S/C10H14N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h6-7,9H,1-5H2,(H,13,14)
• InChIKey: YBPYKQCBFDDVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09965722
• PubChem SID: 164329319
• PubChem CID: 51491571

CALCULATED PROPERTIES

• Acid pKa: 3.426313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.20988604
• LogD (pH = 7.4): -1.5396397
• Log P: 1.8579593
• Molar Refractivity: 63.2318 cm^3
• Polarizability: 19.743395 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%