CAS No.718630-59-2,3-Methyl-N-[1,4,5,6-tetrahydro-6,6-dimethyl-5-[(1-methyl-4-piperidinyl)carbonyl]pyrrolo[3,4-c]pyrazol-3-yl]butanamide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	718630-59-2
Name:	3-Methyl-N-[1,4,5,6-tetrahydro-6,6-dimethyl-5-[(1-methyl-4-piperidinyl)carbonyl]pyrrolo[3,4-c]pyrazol-3-yl]butanamide

Formula:	C₁₉H₃₁N₅O₂
Molecular Weight:	361.48174
Synonyms:	N-[6, 6-Dimethyl-5-(1-methylpiperidine-4-carbonyl)-1, 4-dihydropyrrolo[3, 4-c]pyrazol-3-yl]-3-methyl-butanamide;
Density:	1.176 g/cm³
Boiling Point:	596.226 °C at 760 mmHg
Flash Point:	314.386 °C
PSA:	84.82000
LogP:	2.83870

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Specification

The PHA-793887, with the CAS registry number of 718630-59-2, is also known as N-{6, 6-Dimethyl-5-[(1-methylpiperidin-4-yl)carbonyl]-1H, 4H, 5H, 6H-pyrrolo[3, 4-c]pyrazol-3-yl}-3-methylbutanamide. This chemical's molecular formula is C₁₉H₃₁N₅O₂ and molecular weight is 361.48174. What's more, its systematic name is called N-[6, 6-Dimethyl-5-(1-methylpiperidine-4-carbonyl)-1, 4-dihydropyrrolo[3, 4-c]pyrazol-3-yl]-3-methyl-butanamide.

Physical properties about PHA-793887 are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.947; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.605; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 22.478; (8)#H bond acceptors: 7; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 81.33 Å²; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 101.26 cm³; (14)Molar Volume: 307.336 cm³; (15)Surface Tension: 51.306 dyne/cm; (16)Density: 1.176 g/cm³; (17)Flash Point: 314.386 °C; (18)Enthalpy of Vaporization: 88.833 kJ/mol; (19)Boiling Point: 596.226 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)CC(=O)Nc1c2c([nH]n1)C(N(C2)C(=O)C3CCN(CC3)C)(C)C
(2) InChI: InChI=1/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
(3) InChIKey: HUXYBQXJVXOMKX-UHFFFAOYAF