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

• ChemBase ID: 91397
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: [nH]1nc(C)c(c1C)CCOCC
• Canonical SMILES: CCOCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C9H16N2O/c1-4-12-6-5-9-7(2)10-11-8(9)3/h4-6H2,1-3H3,(H,10,11)
• InChIKey: LVUQNFJYWZRBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-ethoxyethyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-(2-ethoxyethyl)-3,5-dimethyl-2H-pyrazole
• Synonyms: 3,5-Dimethyl-4-ethoxyethyl-1H-pyrazole

Database IDs

• CAS Number: 79379-03-6
• MDL Number: MFCD00464185
• PubChem SID: 162078096
• PubChem CID: 3253320

CALCULATED PROPERTIES

• Acid pKa: 16.155897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1260142
• LogD (pH = 7.4): 1.1295618
• Log P: 1.1296072
• Molar Refractivity: 50.5573 cm^3
• Polarizability: 18.638353 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant