CAS No.30707-77-8,1-(4-Aminophenyl)-3-(1-pyrrolidino)-5-pyrazolone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	30707-77-8
Name:	1-(4-Aminophenyl)-3-(1-pyrrolidino)-5-pyrazolone

Formula:	C₁₃H₁₆N₄O
Molecular Weight:	244.296
Synonyms:	2-Pyrazolin-5-one,1-(p-aminophenyl)-3-(1-pyrrolidinyl)- (8CI);1-(p-Aminophenyl)-3-pyrrolidino-5-pyrazolone;NSC 340301;
EINECS:	250-304-4
Density:	1.38 g/cm³
Boiling Point:	428.1 °C at 760 mmHg
Flash Point:	212.7 °C
PSA:	61.93000
LogP:	1.43450

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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:
(1)SMILES: O=C2N(/N=C(/N1CCCC1)C2)c3ccc(N)cc3
(2)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
(3)InChIKey: JRZNCVVXDWABEX-UHFFFAOYAR