3-(dimethoxymethyl)-1-methyl-1H-pyrazole

• ChemBase ID: 74029
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: n1c(C(OC)OC)ccn1C
• Canonical SMILES: COC(c1ccn(n1)C)OC
• InChI: InChI=1S/C7H12N2O2/c1-9-5-4-6(8-9)7(10-2)11-3/h4-5,7H,1-3H3
• InChIKey: KGKHJTGWURATBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethoxymethyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 3-(dimethoxymethyl)-1-methylpyrazole
• Synonyms: 3-Dimethoxymethyl-1-methylpyrazole

Database IDs

• MDL Number: MFCD00831606
• PubChem SID: 162038948
• PubChem CID: 2736191

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.71273303
• LogD (pH = 7.4): 0.7127412
• Log P: 0.7127413
• Molar Refractivity: 51.9559 cm^3
• Polarizability: 15.831085 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/0.1mm

Safety Information

• Storage Warning: Irritant