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

• ChemBase ID: 80603
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1c(cc(n1C)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C6H7ClN2O/c1-4-3-5(6(7)10)8-9(4)2/h3H,1-2H3
• InChIKey: BADBQYAILRGCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49783-84-8
• MDL Number: MFCD03407950
• PubChem SID: 162067723
• PubChem CID: 2776364

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1774285
• LogD (pH = 7.4): 1.17743
• Log P: 1.17743
• Molar Refractivity: 50.8538 cm^3
• Polarizability: 14.51058 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Corrosive

Product Information

• Purity: 97%