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

• ChemBase ID: 37420
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: n1(cc(cn1)/C=C/C(=O)Cl)CC
• Canonical SMILES: CCn1ncc(c1)/C=C/C(=O)Cl
• InChI: InChI=1S/C8H9ClN2O/c1-2-11-6-7(5-10-11)3-4-8(9)12/h3-6H,2H2,1H3/b4-3+
• InChIKey: PZPLDIVJYBXJBU-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419365
• PubChem SID: 161000727
• PubChem CID: 5867235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.454019
• LogD (pH = 7.4): 1.4540831
• Log P: 1.4540839
• Molar Refractivity: 60.5704 cm^3
• Polarizability: 18.059189 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