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

• ChemBase ID: 37418
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: n1(cc(cn1)/C=C/C(=O)Cl)C
• Canonical SMILES: ClC(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C7H7ClN2O/c1-10-5-6(4-9-10)2-3-7(8)11/h2-5H,1H3/b3-2+
• InChIKey: VTLZEJLVQCJCRJ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419364
• PubChem SID: 161000725
• PubChem CID: 6004308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0972066
• LogD (pH = 7.4): 1.0972751
• Log P: 1.097276
• Molar Refractivity: 55.8218 cm^3
• Polarizability: 16.231392 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false