4-(chloromethyl)-1,3-dimethyl-1H-pyrazole hydrochloride

• ChemBase ID: 72019
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: n1(cc(c(n1)C)CCl)C.Cl
• Canonical SMILES: ClCc1cn(nc1C)C.Cl
• InChI: InChI=1S/C6H9ClN2.ClH/c1-5-6(3-7)4-9(2)8-5;/h4H,3H2,1-2H3;1H
• InChIKey: WZHWDDOTSFIZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,3-dimethyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1,3-dimethylpyrazole hydrochloride
• Synonyms: 4-(Chloromethyl)-1,3-dimethyl-1H-pyrazole hydrochloride

Database IDs

• PubChem SID: 162104071
• PubChem CID: 71299967

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.119012
• LogD (pH = 7.4): 1.1197093
• Log P: 1.1197181
• Molar Refractivity: 49.4198 cm^3
• Polarizability: 14.340178 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT