1,5-dimethyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 37421
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1(c(c(cn1)C(=O)Cl)C)C
• Canonical SMILES: ClC(=O)c1cnn(c1C)C
• InChI: InChI=1S/C6H7ClN2O/c1-4-5(6(7)10)3-8-9(4)2/h3H,1-2H3
• InChIKey: GTXIUQFVBGZSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 1,5-dimethylpyrazole-4-carbonyl chloride
• Synonyms: 1,5-Dimethyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 851973-08-5
• MDL Number: MFCD03421485
• PubChem SID: 161000728
• PubChem CID: 3159699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79153764
• LogD (pH = 7.4): 0.79157925
• Log P: 0.7915797
• Molar Refractivity: 51.2258 cm^3
• Polarizability: 14.503644 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