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

• ChemBase ID: 241250
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1(cn(nc1)CC(=O)NC1CCCC1)C(=O)O
• Canonical SMILES: O=C(Cn1ncc(c1)C(=O)O)NC1CCCC1
• InChI: InChI=1S/C11H15N3O3/c15-10(13-9-3-1-2-4-9)7-14-6-8(5-12-14)11(16)17/h5-6,9H,1-4,7H2,(H,13,15)(H,16,17)
• InChIKey: MQAHGCYHVSCPEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06808150
• PubChem SID: 164297160
• PubChem CID: 19622290

CALCULATED PROPERTIES

• Acid pKa: 3.4251425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7602519
• LogD (pH = 7.4): -3.0896335
• Log P: 0.3081074
• Molar Refractivity: 71.4343 cm^3
• Polarizability: 22.935184 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%