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Chemical ID: 5984849

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5Cl

Chemical ID:

5984849

Name [?]:

[4-(2-chlorophenyl)piperazin-1-yl]-[2-(2,4-dimethylphenyl)-5-phenyl-pyrazol-3-yl]-methanone

SMILES [?]:

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccccc3)C(=O)N4CCN(CC4)c5ccccc5Cl

InChi [?]:

InChI=1/C28H27ClN4O/c1-20-12-13-25(21(2)18-20)33-27(19-24(30-33)22-8-4-3-5-9-22)28(34)32-16-14-31(15-17-32)26-11-7-6-10-23(26)29/h3-13,18-19H,14-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,17,16,18,31,30,15,19,32,29,3,4,24,26,23,27,7,11,2,6,14,33,12,5,28,10,20,34,13,25,22,9,21/E:(4,5)(8,9)(14,15)(16,17)/rA:34nCCCCCCCCNCCCNCCCCCCCONCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s10;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇ClN₄O
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8905
Area:	700.44
Solvation:	-3.62051
Coulombic:	-32.4711

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	470.993
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.68
LogP (Chemaxon):	6.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value