2-chloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)quinoxaline

• ChemBase ID: 14243
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: c1(n2nc(cc2C)C)nc2c(nc1Cl)cccc2
• Canonical SMILES: Cc1nn(c(c1)C)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C13H11ClN4/c1-8-7-9(2)18(17-8)13-12(14)15-10-5-3-4-6-11(10)16-13/h3-7H,1-2H3
• InChIKey: WZFNHSWASDLENP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)quinoxaline
• IUPAC Traditional name: 2-chloro-3-(3,5-dimethylpyrazol-1-yl)quinoxaline
• Synonyms: 2-Chloro-3-(3,5-dimethyl-pyrazol-1-yl)-quinoxaline; 2-chloro-3-(3,5-dimethyl-1H-pyrazol-1-yl)quinoxaline

Database IDs

• MDL Number: MFCD00140719
• PubChem SID: 160977550
• PubChem CID: 902458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1337075
• LogD (pH = 7.4): 3.1344976
• Log P: 3.1345077
• Molar Refractivity: 71.7329 cm^3
• Polarizability: 27.94082 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.024

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%