3-(dimethoxymethyl)-1H-pyrazole

• ChemBase ID: 84501
• Molecular Formular: C6H10N2O2
• Molecular Mass: 142.1558
• Monoisotopic Mass: 142.07422757
• SMILES: n1c(cc[nH]1)C(OC)OC
• Canonical SMILES: COC(c1cc[nH]n1)OC
• InChI: InChI=1S/C6H10N2O2/c1-9-6(10-2)5-3-4-7-8-5/h3-4,6H,1-2H3,(H,7,8)
• InChIKey: ZAZJHNVEFWBJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethoxymethyl)-1H-pyrazole; 5-(dimethoxymethyl)-1H-pyrazole
• IUPAC Traditional name: 3-(dimethoxymethyl)-1H-pyrazole; 3-(dimethoxymethyl)-2H-pyrazole
• Synonyms: 3-(Dimethoxymethyl)-1H-pyrazole; 5-(dimethoxymethyl)-1H-pyrazole

Database IDs

• CAS Number: 111573-59-2
• MDL Number: MFCD09040792; MFCD00085025
• PubChem SID: 162071617
• PubChem CID: 2782146

CALCULATED PROPERTIES

• Acid pKa: 12.9459095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35201
• LogD (pH = 7.4): 0.35210776
• Log P: 0.35211024
• Molar Refractivity: 36.9711 cm^3
• Polarizability: 14.079096 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.25

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%