4-carbamoyl-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283614
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(c(cnn1C)C(=O)N)C(=O)O
• Canonical SMILES: NC(=O)c1cnn(c1C(=O)O)C
• InChI: InChI=1S/C6H7N3O3/c1-9-4(6(11)12)3(2-8-9)5(7)10/h2H,1H3,(H2,7,10)(H,11,12)
• InChIKey: UAKJCPBNPZVVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-carbamoyl-2-methylpyrazole-3-carboxylic acid
• Synonyms: 4-carbamoyl-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805783
• PubChem SID: 180669145
• PubChem CID: 19623311

CALCULATED PROPERTIES

• Acid pKa: 3.852308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8225489
• LogD (pH = 7.4): -4.4083285
• Log P: -1.1706698
• Molar Refractivity: 51.1735 cm^3
• Polarizability: 14.3025 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.255

Product Information

• Purity: 95%