5-carbamoyl-1-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283509
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(cc(nn1C)C(=O)O)C(=O)N
• Canonical SMILES: OC(=O)c1cc(n(n1)C)C(=O)N
• InChI: InChI=1S/C6H7N3O3/c1-9-4(5(7)10)2-3(8-9)6(11)12/h2H,1H3,(H2,7,10)(H,11,12)
• InChIKey: LCEHKAOXBXVXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12548031
• PubChem SID: 180669040
• PubChem CID: 45923679

CALCULATED PROPERTIES

• Molar Refractivity: 50.8015 cm^3
• Polarizability: 14.3056 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.1485367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1104307
• LogD (pH = 7.4): -4.2389054
• Log P: -0.7848195

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.135

Product Information

• Purity: 95%