5-(1,1-dimethoxyethyl)-1H-pyrazole

• ChemBase ID: 86816
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: [nH]1c(ccn1)C(OC)(C)OC
• Canonical SMILES: COC(c1ccn[nH]1)(OC)C
• InChI: InChI=1S/C7H12N2O2/c1-7(10-2,11-3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9)
• InChIKey: BYJVQYSFSOVPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,1-dimethoxyethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(1,1-dimethoxyethyl)-2H-pyrazole
• Synonyms: 5-(1,1-Dimethoxyethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD09258875
• PubChem SID: 162073932
• PubChem CID: 44119096

CALCULATED PROPERTIES

• Acid pKa: 12.877367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6000755
• LogD (pH = 7.4): 0.6001703
• Log P: 0.60017294
• Molar Refractivity: 41.9929 cm^3
• Polarizability: 15.907654 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant