1-phenyl-1H-pyrazol-4-yl propanoate

• ChemBase ID: 296883
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: CCC(=O)Oc1cnn(c1)c1ccccc1
• Canonical SMILES: CCC(=O)Oc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-2-12(15)16-11-8-13-14(9-11)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: JGHUOELGGJSOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-pyrazol-4-yl propanoate
• IUPAC Traditional name: 1-phenylpyrazol-4-yl propanoate
• Synonyms: 1-Phenyl-1H-pyrazole-4-carboxylic acid ethyl ester; Ethyl 1-phenyl-1H-pyrazole-4-carboxylate; 1-苯基-1H-吡唑-4-羧酸乙酯

Database IDs

• CAS Number: 885-94-9
• MDL Number: MFCD00973358
• PubChem SID: 180682414
• PubChem CID: 73995135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.366859
• LogD (pH = 7.4): 2.366861
• Log P: 2.366861
• Molar Refractivity: 60.179 cm^3
• Polarizability: 23.673141 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%