Specification: |
The (3,5-Diphenyl-1H-pyrazol-1-yl)acetic acid, with cas registry number 93323-67-2, has the systematic name of (3,5-diphenyl-1H-pyrazol-1-yl)acetate. And its IUPAC name is 2-(3,5-diphenylpyrazol-1-yl)acetate. And the chemical formula of this chemical is C17H14N2O2.
Physical properties about this chemical are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 55.12 Å2; (7)Enthalpy of Vaporization: 80.45 kJ/mol; (8)Vapour Pressure: 1.15E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C([O-])Cn2nc(cc2c1ccccc1)c3ccccc3
(2)InChI: InChI=1/C17H14N2O2/c20-17(21)12-19-16(14-9-5-2-6-10-14)11-15(18-19)13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)/p-1
(3)InChIKey: IIHJYPFNYZEWPS-REWHXWOFAM
(4)Std. InChI: InChI=1S/C17H14N2O2/c20-17(21)12-19-16(14-9-5-2-6-10-14)11-15(18-19)13-7-3-1-4-8-13/h1-11H,12H2,(H,20,21)/p-1
(5)Std. InChIKey: IIHJYPFNYZEWPS-UHFFFAOYSA-M
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