2-[(3-methyl-1H-pyrazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 244733
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1(NC(=O)C2C(C(=O)O)CCCC2)cc(n[nH]1)C
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)Nc1[nH]nc(c1)C
• InChI: InChI=1S/C12H17N3O3/c1-7-6-10(15-14-7)13-11(16)8-4-2-3-5-9(8)12(17)18/h6,8-9H,2-5H2,1H3,(H,17,18)(H2,13,14,15,16)
• InChIKey: DOELTKKYRPVYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methyl-1H-pyrazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(5-methyl-2H-pyrazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-[(3-methyl-1H-pyrazol-5-yl)carbamoyl]cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19192459
• PubChem SID: 164300643
• PubChem CID: 55261565

CALCULATED PROPERTIES

• Acid pKa: 4.0848694
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.40607896
• LogD (pH = 7.4): -2.0668902
• Log P: 0.7915458
• Molar Refractivity: 65.8953 cm^3
• Polarizability: 24.694607 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.496

Product Information

• Purity: 95%