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

• ChemBase ID: 245993
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: n1c(cc(n1C1CCCCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(n1)C1CCCCC1)C
• InChI: InChI=1S/C11H16N2O2/c1-8-7-10(11(14)15)12-13(8)9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H,14,15)
• InChIKey: HPBPNENSAKBOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164301903
• PubChem CID: 71757847

CALCULATED PROPERTIES

• Acid pKa: 3.175659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1406561
• LogD (pH = 7.4): -1.006717
• Log P: 2.443371
• Molar Refractivity: 68.0095 cm^3
• Polarizability: 21.504942 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%