1,3-dimethyl-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 54090
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: c1(C)cc(n(n1)C)C(=O)Cl
• Canonical SMILES: Cn1nc(cc1C(=O)Cl)C
• InChI: InChI=1S/C6H7ClN2O/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3
• InChIKey: ZIAPGUFDEJWQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55458-67-8
• MDL Number: MFCD00833258
• PubChem SID: 162058853
• PubChem CID: 2736299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6433298
• LogD (pH = 7.4): 0.643389
• Log P: 0.6433897
• Molar Refractivity: 50.5451 cm^3
• Polarizability: 14.505052 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/20mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%