1-methyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 17806
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(cn(nc1)C)C(=O)Cl
• Canonical SMILES: Cn1ncc(c1)C(=O)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-8-3-4(2-7-8)5(6)9/h2-3H,1H3
• InChIKey: QLBBQLJPRXPVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1-methylpyrazole-4-carbonyl chloride
• Synonyms: 1-Methyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 79583-19-0
• MDL Number: MFCD03421496
• PubChem SID: 160981113
• PubChem CID: 3164931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5920063
• LogD (pH = 7.4): 0.59201825
• Log P: 0.5920184
• Molar Refractivity: 46.0761 cm^3
• Polarizability: 12.76 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%