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Chemical ID: 5984866

Cc1cccc(c1)n2c(cc(n2)c3ccccc3)C(=O)N4CCN(CC4)Cc5ccccc5

Chemical ID:

5984866

Name [?]:

(4-benzylpiperazin-1-yl)-[2-(m-tolyl)-5-phenyl-pyrazol-3-yl]-methanone

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)c3ccccc3)C(=O)N4CCN(CC4)Cc5ccccc5

InChi [?]:

InChI=1/C28H28N4O/c1-22-9-8-14-25(19-22)32-27(20-26(29-32)24-12-6-3-7-13-24)28(33)31-17-15-30(16-18-31)21-23-10-4-2-5-11-23/h2-14,19-20H,15-18,21H2,1H3

InChi Info:

AuxInfo=1/0/N:1,31,16,30,32,15,17,4,3,29,33,14,18,5,23,25,22,26,7,10,27,2,28,13,6,11,9,19,12,24,21,8,20/E:(4,5)(6,7)(10,11)(12,13)(15,16)(17,18)/rA:33nCCCCCCCNCCCNCCCCCCCONCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s9;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₄O
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.2109
Area:	675.538
Solvation:	-3.67753
Coulombic:	-31.0212

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	436.548
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.37
LogP (Chemaxon):	5.04

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

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Chemical Mix	Source	External ID	Descriptor	Value