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

• ChemBase ID: 81230
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1(nc(C)cc1C)C(=O)N
• Canonical SMILES: Cc1cc(nn1C(=O)N)C
• InChI: InChI=1S/C6H9N3O/c1-4-3-5(2)9(8-4)6(7)10/h3H,1-2H3,(H2,7,10)
• InChIKey: AKRDSDDYNMVKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrazole-1-carboxamide
• IUPAC Traditional name: 3,5-dimethylpyrazole-1-carboxamide
• Synonyms: 3,5-Dimethylpyrazole-1-carboxamide; 3,5-dimethyl-1H-pyrazole-1-carboxamide; 3,5-Dimethyl-1H-pyrazole-1-carboxamide; 3,5-二甲基吡唑-1-甲酰胺; 3,5-二甲基-1H-吡唑-1-甲酰胺

Database IDs

• CAS Number: 934-48-5
• EC Number: 213-283-2
• MDL Number: MFCD00003126
• Beilstein Number: 123422
• PubChem SID: 162068349
• PubChem CID: 70280

CALCULATED PROPERTIES

• Acid pKa: 16.341438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.40537757
• LogD (pH = 7.4): -0.40537515
• Log P: -0.40537512
• Molar Refractivity: 37.4336 cm^3
• Polarizability: 13.733363 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114 °C(lit.); 112-114°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%
• Empirical Formula (Hill Notation): C6H9N3O