4-[2-(1H-pyrazol-1-yl)propanamido]cyclohexane-1-carboxylic acid

• ChemBase ID: 279128
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: C(=O)(C(n1nccc1)C)NC1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(C(n1cccn1)C)NC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H19N3O3/c1-9(16-8-2-7-14-16)12(17)15-11-5-3-10(4-6-11)13(18)19/h2,7-11H,3-6H2,1H3,(H,15,17)(H,18,19)
• InChIKey: MJMGYAVEDVEHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-pyrazol-1-yl)propanamido]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[2-(pyrazol-1-yl)propanamido]cyclohexane-1-carboxylic acid
• Synonyms: 4-[2-(1H-pyrazol-1-yl)propanamido]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12522718
• PubChem SID: 164335038
• PubChem CID: 54595154

CALCULATED PROPERTIES

• Acid pKa: 4.2236037
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41217268
• LogD (pH = 7.4): -2.1323242
• Log P: 0.8866019
• Molar Refractivity: 79.5129 cm^3
• Polarizability: 26.60637 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.187

Product Information

• Purity: 95%