(2E)-3-(1,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoyl chloride

• ChemBase ID: 37422
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: n1(c(c(cn1)/C=C/C(=O)Cl)C)C
• Canonical SMILES: Cc1c(/C=C/C(=O)Cl)cnn1C
• InChI: InChI=1S/C8H9ClN2O/c1-6-7(3-4-8(9)12)5-10-11(6)2/h3-5H,1-2H3/b4-3+
• InChIKey: UNNAUDMHIBLSKB-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(1,5-dimethyl-1H-pyrazol-4-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(1,5-Dimethyl-1H-pyrazol-4-yl)-acryloyl chloride

Database IDs

• MDL Number: MFCD03419363
• PubChem SID: 161000729
• PubChem CID: 6269695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2966377
• LogD (pH = 7.4): 1.2968348
• Log P: 1.2968373
• Molar Refractivity: 60.9715 cm^3
• Polarizability: 17.984043 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