(2E)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)prop-2-enoyl chloride

• ChemBase ID: 37427
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: n1(cc(c(n1)C)/C=C/C(=O)Cl)CC
• Canonical SMILES: Cc1nn(cc1/C=C/C(=O)Cl)CC
• InChI: InChI=1S/C9H11ClN2O/c1-3-12-6-8(7(2)11-12)4-5-9(10)13/h4-6H,3H2,1-2H3/b5-4+
• InChIKey: HMKNCHZYAVOJMK-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(1-Ethyl-3-methyl-1H-pyrazol-4-yl)-acryloyl chloride

Database IDs

• MDL Number: MFCD03419362
• PubChem SID: 161000734
• PubChem CID: 7018353

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5848591
• LogD (pH = 7.4): 1.5854466
• Log P: 1.5854541
• Molar Refractivity: 65.1619 cm^3
• Polarizability: 19.81301 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false