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494844-07-4

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Basic Information
CAS No.: 494844-07-4
Name: N-PIPERIDINYL-[8-CHLORO-1-(2,4-DICHLOROPHENYL)-1,4,5,6-TETRAHYDROBENZO-[6,7]CYCLOHEPTAL[1,2-C]PYRAZOLE-3-CARBOXAMIDE
Molecular Structure:
Molecular Structure of 494844-07-4 (N-PIPERIDINYL-[8-CHLORO-1-(2,4-DICHLOROPHENYL)-1,4,5,6-TETRAHYDROBENZO-[6,7]CYCLOHEPTAL[1,2-C]PYRAZOLE-3-CARBOXAMIDE)
Formula: C24H23Cl3N4O
Molecular Weight: 489.83
Synonyms: N-Piperidinyl-[8-chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydrobenzo-[6,7]cycloheptal[1,2-c]pyrazole-3-carboxamide;
Density: 1.474 g/cm3
PSA: 50.16000
LogP: 6.44770
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Specification

The Benzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide, 8-chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydro-N-1-piperidinyl-, with the CAS registry number 494844-07-4, is also known as N-Piperidinyl-[8-chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydrobenzo-[6,7]cycloheptal[1,2-c]pyrazole-3-carboxamide. This chemical's molecular formula is C24H23Cl3N4O and molecular weight is 489.83. What's more, its systematic name is called 8-Chloro-1-(2,4-dichlorophenyl)-N-(1-piperidinyl)-1,4,5,6-tetrahydrobenzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide.

Physical properties about Benzo[6,7]cyclohepta[1,2-c]pyrazole-3-carboxamide, 8-chloro-1-(2,4-dichlorophenyl)-1,4,5,6-tetrahydro-N-1-piperidinyl- are: (1)ACD/LogP: 6.113; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.11; (4)ACD/LogD (pH 7.4): 6.11; (5)ACD/BCF (pH 5.5): 25915.92; (6)ACD/BCF (pH 7.4): 26044.65; (7)ACD/KOC (pH 5.5): 50139.67; (8)ACD/KOC (pH 7.4): 50388.73; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.16 Å2; (13)Index of Refraction: 1.704; (14)Molar Refractivity: 129.084 cm3; (15)Molar Volume: 332.251 cm3; (16)Surface Tension: 55.53 dyne/cm; (17)Density: 1.474 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NN1CCCCC1)c5nn(c2ccc(Cl)cc2Cl)c4c3ccc(Cl)cc3CCCc45
(2) InChI: InChI=1S/C24H23Cl3N4O/c25-16-7-9-18-15(13-16)5-4-6-19-22(24(32)29-30-11-2-1-3-12-30)28-31(23(18)19)21-10-8-17(26)14-20(21)27/h7-10,13-14H,1-6,11-12H2,(H,29,32)
(3) InChIKey: NCXBPZJQQSNIRA-UHFFFAOYSA-N