(1-methyl-1H-pyrazol-4-yl)methyl acetate

• ChemBase ID: 267063
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1n(cc(c1)COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1cnn(c1)C
• InChI: InChI=1S/C7H10N2O2/c1-6(10)11-5-7-3-8-9(2)4-7/h3-4H,5H2,1-2H3
• InChIKey: BMIKPWJBRLKYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1H-pyrazol-4-yl)methyl acetate
• IUPAC Traditional name: (1-methylpyrazol-4-yl)methyl acetate
• Synonyms: (1-methyl-1H-pyrazol-4-yl)methyl acetate

Database IDs

• MDL Number: MFCD16040125
• PubChem SID: 164322973
• PubChem CID: 47002919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.074816205
• LogD (pH = 7.4): 0.0748807
• Log P: 0.07488152
• Molar Refractivity: 50.9288 cm^3
• Polarizability: 15.224421 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.075

Product Information

• Purity: 95%