methyl 2-(1H-pyrazol-5-yl)acetate

• ChemBase ID: 271761
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1[nH]c(CC(=O)OC)cc1
• Canonical SMILES: COC(=O)Cc1ccn[nH]1
• InChI: InChI=1S/C6H8N2O2/c1-10-6(9)4-5-2-3-7-8-5/h2-3H,4H2,1H3,(H,7,8)
• InChIKey: PBWIWDDODPODHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1H-pyrazol-5-yl)acetate
• IUPAC Traditional name: methyl 2-(2H-pyrazol-3-yl)acetate
• Synonyms: methyl 2-(1H-pyrazol-5-yl)acetate

Database IDs

• MDL Number: MFCD18089422
• PubChem SID: 164327671
• PubChem CID: 50989154

CALCULATED PROPERTIES

• Acid pKa: 13.0223255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.019080274
• LogD (pH = 7.4): -0.018929668
• Log P: -0.018926723
• Molar Refractivity: 35.6996 cm^3
• Polarizability: 13.477681 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.081

Product Information

• Purity: 95%