1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 14489
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1(c(cc(n1)C)C)CCCl
• Canonical SMILES: Cc1cc(nn1CCCl)C
• InChI: InChI=1S/C7H11ClN2/c1-6-5-7(2)10(9-6)4-3-8/h5H,3-4H2,1-2H3
• InChIKey: ZJGHDGBFXNKMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(2-chloroethyl)-3,5-dimethylpyrazole
• Synonyms: 1-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole; 1-(2-Chloro-ethyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 38460-08-1
• MDL Number: MFCD00215355
• PubChem SID: 160977796
• PubChem CID: 1149979

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3935415
• LogD (pH = 7.4): 1.3964895
• Log P: 1.3965272
• Molar Refractivity: 54.0459 cm^3
• Polarizability: 16.098536 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false