1-methyl-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 37432
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1(c(ccn1)C(=O)Cl)C
• Canonical SMILES: Cn1nccc1C(=O)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-8-4(5(6)9)2-3-7-8/h2-3H,1H3
• InChIKey: JJMGMMBYVVRVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 2-methylpyrazole-3-carbonyl chloride
• Synonyms: 1-Methyl-1H-pyrazole-5-carbonyl chloride; 2-Methyl-2H-pyrazole-3-carbonyl chloride; 1-Methyl-1H-pyrazole-5-carbonyl chloride 97%

Database IDs

• CAS Number: 84547-59-1
• MDL Number: MFCD03419361
• PubChem SID: 161000739
• PubChem CID: 3164932

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.51201206
• LogD (pH = 7.4): 0.51201946
• Log P: 0.5120196
• Molar Refractivity: 45.9536 cm^3
• Polarizability: 12.763048 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%