trimethyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 37428
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1(c(c(c(n1)C)C(=O)Cl)C)C
• Canonical SMILES: ClC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C7H9ClN2O/c1-4-6(7(8)11)5(2)10(3)9-4/h1-3H3
• InChIKey: UFNVZQRBSDFSPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: trimethylpyrazole-4-carbonyl chloride
• Synonyms: 1,3,5-Trimethyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 98298-63-6
• MDL Number: MFCD03421589
• PubChem SID: 161000735
• PubChem CID: 13637622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9225168
• LogD (pH = 7.4): 0.9229445
• Log P: 0.9229499
• Molar Refractivity: 55.8173 cm^3
• Polarizability: 16.249603 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