1-[2-(2-chloroethoxy)ethyl]-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 30229
• Molecular Formular: C9H15ClN2O
• Molecular Mass: 202.6812
• Monoisotopic Mass: 202.08729079
• SMILES: n1(nc(cc1C)C)CCOCCCl
• Canonical SMILES: ClCCOCCn1nc(cc1C)C
• InChI: InChI=1S/C9H15ClN2O/c1-8-7-9(2)12(11-8)4-6-13-5-3-10/h7H,3-6H2,1-2H3
• InChIKey: PCBUUPGQRUXOKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chloroethoxy)ethyl]-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-[2-(2-chloroethoxy)ethyl]-3,5-dimethylpyrazole
• Synonyms: 1-[2-(2-Chloro-ethoxy)-ethyl]-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD02735427
• PubChem SID: 160993536
• PubChem CID: 3145453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3466363
• LogD (pH = 7.4): 1.3495148
• Log P: 1.3495517
• Molar Refractivity: 65.0894 cm^3
• Polarizability: 20.489828 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false