| Identification | |
| Name: | 3H-Pyrazol-3-one,2-(4-aminophenyl)-2,4-dihydro-5-(1-pyrrolidinyl)- |
| Synonyms: | 2-Pyrazolin-5-one,1-(p-aminophenyl)-3-(1-pyrrolidinyl)- (8CI); 1-(p-Aminophenyl)-3-pyrrolidino-5-pyrazolone;NSC 340301 |
| CAS: | 30707-77-8 |
| EINECS: | 250-304-4 |
| Molecular Formula: | C13H16 N4 O |
| Molecular Weight: | 244.29 |
| InChI: | InChI=1/C13H16N4O/c14-10-3-5-11(6-4-10)17-13(18)9-12(15-17)16-7-1-2-8-16/h3-6H,1-2,7-9,14H2 |
| Molecular Structure: |  |
| Properties | |
| Density: | 1.38 g/cm3 |
| Refractive index: | 1.703 |
| Specification: |
The 1-(4-Aminophenyl)-3-(1-pyrrolidino)-5-pyrazolone with the CAS number 30707-77-8 is also called 3H-Pyrazol-3-one,2-(4-aminophenyl)-2,4-dihydro-5-(1-pyrrolidinyl)-. The IUPAC name is 2-(4-aminophenyl)-5-pyrrolidin-1-yl-4H-pyrazol-3-one. Its molecular formula is C13H16N4O. The EINECS registry number is 250-304-4. The properties of the 1-(4-Aminophenyl)-3-(1-pyrrolidino)-5-pyrazolone are: (1)ACD/LogP: -0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.34; (4)ACD/LogD (pH 7.4): -0.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.68; (8)ACD/KOC (pH 7.4): 7.93; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.15 Å2; (13)Index of Refraction: 1.703; (14)Molar Refractivity: 68.54 cm3; (15)Molar Volume: 176.7 cm3; (16)Polarizability: 27.17×10-24cm3; (17)Surface Tension: 60.4 dyne/cm; (18)Enthalpy of Vaporization: 68.32 kJ/mol; (19)Vapour Pressure: 1.56×10-7 mmHg at 25°C. You can still convert the following datas into molecular structure: |
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