3-methyl-1H-pyrazole-1-carboxamide

• ChemBase ID: 146970
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: Cc1ccn(n1)C(=O)N
• Canonical SMILES: Cc1ccn(n1)C(=O)N
• InChI: InChI=1S/C5H7N3O/c1-4-2-3-8(7-4)5(6)9/h2-3H,1H3,(H2,6,9)
• InChIKey: PNZZQMXKKNDHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazole-1-carboxamide
• IUPAC Traditional name: 1-carbamoyl-3-methylpyrazole
• Synonyms: 3-Methyl-1-pyrazolecarboxamide; 3-Methyl-1H-pyrazole-1-carboxamide; 3-甲基吡唑-1-氨甲酰胺; 3-甲基-1H-吡唑-1-甲酰胺

Database IDs

• CAS Number: 873-50-7
• EC Number: 212-840-7
• MDL Number: MFCD00020735
• Beilstein Number: 115536
• PubChem SID: 162241162; 24877998
• PubChem CID: 242452

CALCULATED PROPERTIES

• Acid pKa: 15.99856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60493714
• LogD (pH = 7.4): -0.6049365
• Log P: -0.6049364
• Molar Refractivity: 32.2839 cm^3
• Polarizability: 11.982112 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127°C; 98-102 °C(lit.)

Safety Information

• RTECS: LQ3067000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-36; 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C5H7N3O

DETAILS

Sigma Aldrich - 533866

Packaging
25 g in glass bottle