3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl chloride

• ChemBase ID: 76261
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: n1c(C(C)(C)C)cc(n1C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C9H13ClN2O/c1-9(2,3)7-5-6(8(10)13)12(4)11-7/h5H,1-4H3
• InChIKey: SJGURXGUNLVMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl chloride
• IUPAC Traditional name: 5-tert-butyl-2-methylpyrazole-3-carbonyl chloride
• Synonyms: 3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carbonyl chloride

Database IDs

• CAS Number: 160842-62-6
• MDL Number: MFCD00084916
• PubChem SID: 162041168
• PubChem CID: 2735684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.442897
• LogD (pH = 7.4): 2.4429257
• Log P: 2.4429262
• Molar Refractivity: 64.2475 cm^3
• Polarizability: 19.978525 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%