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

• ChemBase ID: 268616
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(c(nn(c1)C)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(nc1C1CCCCC1)C
• InChI: InChI=1S/C11H16N2O2/c1-13-7-9(11(14)15)10(12-13)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,14,15)
• InChIKey: LSVWZGCNANSDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12065562
• PubChem SID: 164324526
• PubChem CID: 43805624

CALCULATED PROPERTIES

• Acid pKa: 3.4379601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21463533
• LogD (pH = 7.4): -1.0996307
• Log P: 2.1223857
• Molar Refractivity: 68.0113 cm^3
• Polarizability: 21.497847 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%