1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 74038
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1c(cc(n1C)C(=O)N)C
• Canonical SMILES: Cn1nc(cc1C(=O)N)C
• InChI: InChI=1S/C6H9N3O/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3,(H2,7,10)
• InChIKey: RKOPPJWNONMZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2,5-dimethylpyrazole-3-carboxamide
• Synonyms: 1,3-Dimethyl-1H-pyrazole-5-carboxamide

Database IDs

• CAS Number: 136678-93-8
• MDL Number: MFCD00833259
• PubChem SID: 162038957
• PubChem CID: 2736302

CALCULATED PROPERTIES

• Acid pKa: 13.994386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6970126
• LogD (pH = 7.4): -0.6968841
• Log P: -0.69688255
• Molar Refractivity: 48.5088 cm^3
• Polarizability: 13.548276 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%