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Chemical ID: 5991546

Cc1ccc(o1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)N4CCN(CC4)c5ccc(cc5)OC

Chemical ID:

5991546

Name [?]:

[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(5-methyl-2-furyl)-2-(3-nitrophenyl)-pyrazol-3-yl]-methanone

SMILES [?]:

Cc1ccc(o1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)N4CCN(CC4)c5ccc(cc5)OC

InChi [?]:

InChI=1/C26H25N5O5/c1-18-6-11-25(36-18)23-17-24(30(27-23)20-4-3-5-21(16-20)31(33)34)26(32)29-14-12-28(13-15-29)19-7-9-22(35-2)10-8-19/h3-11,16-17H,12-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,36,14,13,15,3,30,34,31,33,4,25,27,24,28,17,8,2,29,12,16,32,7,9,5,21,11,26,23,10,18,22,19,20,35,6/E:(7,8)(9,10)(12,13)(14,15)(33,34)/CRV:31.5/rA:36nCCCCCOCCCNNCCCCCCN+OO-CONCCNCCCCCCCCOC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s9;d21;s21;s23;s24;s25;s26;s23s27;s26;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₅O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	7.97365
Area:	729.795
Solvation:	-10.2712
Coulombic:	-55.243

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.507
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.01
LogP (Chemaxon):	3.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value