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

• ChemBase ID: 115241
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: c1(c(nn(c1)C)OC)C(=O)Cl
• Canonical SMILES: COc1nn(cc1C(=O)Cl)C
• InChI: InChI=1S/C6H7ClN2O2/c1-9-3-4(5(7)10)6(8-9)11-2/h3H,1-2H3
• InChIKey: FHDZTFQSEWOZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-1-methyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 3-methoxy-1-methylpyrazole-4-carbonyl chloride
• Synonyms: 3-methoxy-1-methyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 332070-70-9
• MDL Number: MFCD11986424
• PubChem SID: 162101294
• PubChem CID: 14329428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0288033
• LogD (pH = 7.4): 1.0288047
• Log P: 1.0288047
• Molar Refractivity: 52.8528 cm^3
• Polarizability: 15.323683 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.818

Product Information

• Purity: 95+%