1-[(cyclohexylcarbamoyl)methyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 285721
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(cn(nc1)CC(=O)NC1CCCCC1)C(=O)O
• Canonical SMILES: O=C(Cn1ncc(c1)C(=O)O)NC1CCCCC1
• InChI: InChI=1S/C12H17N3O3/c16-11(14-10-4-2-1-3-5-10)8-15-7-9(6-13-15)12(17)18/h6-7,10H,1-5,8H2,(H,14,16)(H,17,18)
• InChIKey: GDBGJIXRVRCJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(cyclohexylcarbamoyl)methyl]-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(cyclohexylcarbamoyl)methyl]pyrazole-4-carboxylic acid
• Synonyms: 1-[(cyclohexylcarbamoyl)methyl]-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06808156
• PubChem SID: 180671252
• PubChem CID: 19622296

CALCULATED PROPERTIES

• Acid pKa: 3.4251425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3156837
• LogD (pH = 7.4): -2.645065
• Log P: 0.75267607
• Molar Refractivity: 76.0353 cm^3
• Polarizability: 24.760408 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%