tert-butyl 2-(1-methyl-1H-pyrazol-4-yl)acetate

• ChemBase ID: 249068
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: n1n(cc(c1)CC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)5-8-6-11-12(4)7-8/h6-7H,5H2,1-4H3
• InChIKey: CHYJXIWXRRCCAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(1-methyl-1H-pyrazol-4-yl)acetate
• IUPAC Traditional name: tert-butyl 2-(1-methylpyrazol-4-yl)acetate
• Synonyms: tert-butyl 2-(1-methyl-1H-pyrazol-4-yl)acetate

Database IDs

• PubChem SID: 164304978
• PubChem CID: 71758654

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2386192
• LogD (pH = 7.4): 1.2387067
• Log P: 1.2387079
• Molar Refractivity: 64.8437 cm^3
• Polarizability: 20.722054 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%