3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoyl azide

• ChemBase ID: 81616
• Molecular Formular: C8H8ClN5O
• Molecular Mass: 225.63502
• Monoisotopic Mass: 225.04173758
• SMILES: n1(c(c(c(n1)C)/C=C/C(=O)N=[N+]=[N-])Cl)C
• Canonical SMILES: [N-]=[N+]=NC(=O)/C=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C8H8ClN5O/c1-5-6(8(9)14(2)12-5)3-4-7(15)11-13-10/h3-4H,1-2H3
• InChIKey: UBYOQQOWGGPTKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-enoyl azide
• IUPAC Traditional name: 3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl azide
• Synonyms: 1-azido-3-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD01935219
• PubChem SID: 162068735
• PubChem CID: 6278817

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.7383377
• Log P: 0.78214157
• Molar Refractivity: 67.74 cm^3
• Polarizability: 20.387007 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.1487164
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7435192