4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 35222
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: n1[nH]c(c(c1C)CCCl)C
• Canonical SMILES: ClCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H11ClN2/c1-5-7(3-4-8)6(2)10-9-5/h3-4H2,1-2H3,(H,9,10)
• InChIKey: CLKLSRDKPNOWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole; 4-(2-chloroethyl)-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-(2-Chloroethyl)-3,5-dimethyl-1H-pyrazole 98+%; 4-(2-Chloroethyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• CAS Number: 79379-05-8
• MDL Number: MFCD00464183
• PubChem SID: 160998529
• PubChem CID: 911572

CALCULATED PROPERTIES

• Acid pKa: 16.27032
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4805961
• LogD (pH = 7.4): 1.4842182
• Log P: 1.4842646
• Molar Refractivity: 44.1085 cm^3
• Polarizability: 16.100048 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false