5-(2-THIENYL)-1-PHENYL-1H-PYRAZOLE-3-CARBOXYLIC ACID

The 1H-Pyrazole-3-carboxylicacid, 1-phenyl-5-(2-thienyl)-, with CAS registry number 220192-02-9, has the systematic name of 1-phenyl-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid. Besides this, it is also called 5-(2-Thienyl)-1-phenyl-1h-pyrazole-3-carboxylic acid. And the chemical formula of this chemical is C₁₄H₁₀N₂O₂S.

Physical properties of 1H-Pyrazole-3-carboxylicacid, 1-phenyl-5-(2-thienyl)-: (1)ACD/LogP: 3.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.28; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 12.59; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 71.85; (8)ACD/KOC (pH 7.4): 3.24; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.36 Å²; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 75.94 cm³; (15)Molar Volume: 197 cm³; (16)Polarizability: 30.1×10^-24cm³; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 1.37 g/cm³; (19)Flash Point: 255.2 °C; (20)Enthalpy of Vaporization: 80.72 kJ/mol; (21)Boiling Point: 498.3 °C at 760 mmHg; (22)Vapour Pressure: 9.5E-11 mmHg at 25°C.

Preparation: this chemical can be prepared by phenylhydrazine and 2-hydroxy-4-oxo-4-thiophen-2-yl-but-2-enoic acid. This reaction will need reagent propan-2-ol. The reaction time is 1 hour(s). The yield is about 85%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2nn(c(c1sccc1)c2)c3ccccc3
(2)InChI: InChI=1/C14H10N2O2S/c17-14(18)11-9-12(13-7-4-8-19-13)16(15-11)10-5-2-1-3-6-10/h1-9H,(H,17,18)
(3)InChIKey: GVUATZWSTXLFCR-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C14H10N2O2S/c17-14(18)11-9-12(13-7-4-8-19-13)16(15-11)10-5-2-1-3-6-10/h1-9H,(H,17,18)
(5)Std. InChIKey: GVUATZWSTXLFCR-UHFFFAOYSA-N