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

• ChemBase ID: 59317
• Molecular Formular: C11H19ClN2O2
• Molecular Mass: 246.73376
• Monoisotopic Mass: 246.11350554
• SMILES: n1(nc(c(c1C)Cl)C)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1nc(c(c1C)Cl)C)OCC
• InChI: InChI=1S/C11H19ClN2O2/c1-5-15-10(16-6-2)7-14-9(4)11(12)8(3)13-14/h10H,5-7H2,1-4H3
• InChIKey: JFUPTSPWUBPIBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-1-(2,2-diethoxyethyl)-3,5-dimethylpyrazole
• Synonyms: 4-Chloro-1-(2,2-diethoxyethyl)-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD18064622
• PubChem SID: 162064080
• PubChem CID: 51342214

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.2811334
• LogD (pH = 7.4): 2.2816188
• Log P: 2.281625
• Molar Refractivity: 75.8292 cm^3
• Polarizability: 24.957804 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false