(2E)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoyl chloride

• ChemBase ID: 37425
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: n1(c(c(cn1)/C=C/C(=O)Cl)C)CC
• Canonical SMILES: Cc1c(/C=C/C(=O)Cl)cnn1CC
• InChI: InChI=1S/C9H11ClN2O/c1-3-12-7(2)8(6-11-12)4-5-9(10)13/h4-6H,3H2,1-2H3/b5-4+
• InChIKey: FTFAZDYCVNYWQM-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)-acryloyl chloride

Database IDs

• MDL Number: MFCD03419366
• PubChem SID: 161000732
• PubChem CID: 7018354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6534576
• LogD (pH = 7.4): 1.6536429
• Log P: 1.6536453
• Molar Refractivity: 65.7201 cm^3
• Polarizability: 19.814152 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