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Chemical ID: 5898618

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccco3)C(=O)N4CCN(CC4)Cc5ccccc5

Chemical ID:

5898618

Name [?]:

(4-benzylpiperazin-1-yl)-[2-(2,4-dimethylphenyl)-5-(2-furyl)pyrazol-3-yl]-methanone

SMILES [?]:

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccco3)C(=O)N4CCN(CC4)Cc5ccccc5

InChi [?]:

InChI=1/C27H28N4O2/c1-20-10-11-24(21(2)17-20)31-25(18-23(28-31)26-9-6-16-33-26)27(32)30-14-12-29(13-15-30)19-22-7-4-3-5-8-22/h3-11,16-18H,12-15,19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,31,30,32,16,29,33,15,3,4,23,25,22,26,17,7,11,27,2,6,28,12,5,10,14,19,13,24,21,9,20,18/E:(4,5)(7,8)(12,13)(14,15)/rA:33nCCCCCCCCNCCCNCCCCOCONCCNCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;d14;s15;d16;s14s17;s10;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₄O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.029
Area:	679.943
Solvation:	-3.96961
Coulombic:	-37.189

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	440.537
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.3
LogP (Chemaxon):	4.45

Name Annotations

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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