1-methyl-3-[(propan-2-yl)carbamoyl]-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283770
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: c1(cc(nn1C)C(=O)NC(C)C)C(=O)O
• Canonical SMILES: CC(NC(=O)c1cc(n(n1)C)C(=O)O)C
• InChI: InChI=1S/C9H13N3O3/c1-5(2)10-8(13)6-4-7(9(14)15)12(3)11-6/h4-5H,1-3H3,(H,10,13)(H,14,15)
• InChIKey: DEDKEFBHLYRAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[(propan-2-yl)carbamoyl]-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(isopropylcarbamoyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 1-methyl-3-(propan-2-ylcarbamoyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03071291
• PubChem SID: 180669301
• PubChem CID: 4142089

CALCULATED PROPERTIES

• Acid pKa: 3.257612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.010827
• LogD (pH = 7.4): -3.222513
• Log P: 0.21223956
• Molar Refractivity: 64.8656 cm^3
• Polarizability: 19.732927 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.033

Product Information

• Purity: 95%