methyl 3-(1H-pyrazol-1-yl)propanoate

• ChemBase ID: 33331
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: n1(nccc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1cccn1
• InChI: InChI=1S/C7H10N2O2/c1-11-7(10)3-6-9-5-2-4-8-9/h2,4-5H,3,6H2,1H3
• InChIKey: XZZAAQDMPMDOPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(pyrazol-1-yl)propanoate
• Synonyms: Methyl 3-(1H-pyrazol-1-yl)propanoate

Database IDs

• MDL Number: MFCD03727240
• PubChem SID: 160996638
• PubChem CID: 16394813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2618612
• LogD (pH = 7.4): 0.26199427
• Log P: 0.26199597
• Molar Refractivity: 50.5145 cm^3
• Polarizability: 15.3056965 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false