4-(chloromethyl)-1-(propan-2-yl)-1H-pyrazole hydrochloride

• ChemBase ID: 71723
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: n1(cc(cn1)CCl)C(C)C.Cl
• Canonical SMILES: ClCc1cnn(c1)C(C)C.Cl
• InChI: InChI=1S/C7H11ClN2.ClH/c1-6(2)10-5-7(3-8)4-9-10;/h4-6H,3H2,1-2H3;1H
• InChIKey: SGNHODSAJQYWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-(propan-2-yl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-1-isopropylpyrazole hydrochloride
• Synonyms: 4-(Chloromethyl)-1-isopropyl-1H-pyrazole hydrochloride

Database IDs

• PubChem SID: 162103821
• PubChem CID: 71299919

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7616605
• LogD (pH = 7.4): 1.7617301
• Log P: 1.7617309
• Molar Refractivity: 53.9957 cm^3
• Polarizability: 16.249138 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT