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

• ChemBase ID: 37429
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)Cl)C)C
• Canonical SMILES: ClC(=O)/C=C/c1c(C)nn(c1C)C
• InChI: InChI=1S/C9H11ClN2O/c1-6-8(4-5-9(10)13)7(2)12(3)11-6/h4-5H,1-3H3/b5-4+
• InChIKey: VFVYSDVZCWVILE-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(trimethyl-1H-pyrazol-4-yl)prop-2-enoyl chloride
• IUPAC Traditional name: (2E)-3-(trimethylpyrazol-4-yl)prop-2-enoyl chloride
• Synonyms: (2E)-3-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-acryloyl chloride

Database IDs

• MDL Number: MFCD12028138
• PubChem SID: 161000736
• PubChem CID: 25220502

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4263968
• LogD (pH = 7.4): 1.4281846
• Log P: 1.4282074
• Molar Refractivity: 65.563 cm^3
• Polarizability: 19.737381 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