1-methyl-4-(methylcarbamoyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283528
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(c(cnn1C)C(=O)NC)C(=O)O
• Canonical SMILES: CNC(=O)c1cnn(c1C(=O)O)C
• InChI: InChI=1S/C7H9N3O3/c1-8-6(11)4-3-9-10(2)5(4)7(12)13/h3H,1-2H3,(H,8,11)(H,12,13)
• InChIKey: MCKVQJWAJOWYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(methylcarbamoyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-(methylcarbamoyl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-4-(methylcarbamoyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06806659
• PubChem SID: 180669059
• PubChem CID: 19623796

CALCULATED PROPERTIES

• Acid pKa: 3.8512793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5998647
• LogD (pH = 7.4): -4.1851654
• Log P: -0.9469937
• Molar Refractivity: 56.0702 cm^3
• Polarizability: 16.10557 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.991

Product Information

• Purity: 95%