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Chemical ID: 5987894

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3cccc(c3)[N+](=O)[O-])c4cccc(c4)OC

Chemical ID:

5987894

Name [?]:

ethyl 1-[5-(3-methoxyphenyl)-2-(3-nitrophenyl)-pyrazol-3-yl]carbonylpiperidine-4-carboxylate

SMILES [?]:

CCOC(=O)C1CCN(CC1)C(=O)c2cc(nn2c3cccc(c3)[N+](=O)[O-])c4cccc(c4)OC

InChi [?]:

InChI=1/C25H26N4O6/c1-3-35-25(31)17-10-12-27(13-11-17)24(30)23-16-22(18-6-4-9-21(14-18)34-2)26-28(23)19-7-5-8-20(15-19)29(32)33/h4-9,14-17H,3,10-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,35,2,30,21,29,20,22,31,7,11,8,10,33,24,15,6,28,19,23,32,16,14,12,4,17,9,18,25,13,5,26,27,34,3/E:(10,11)(12,13)(32,33)/CRV:29.5/rA:35nCCOCOCCCNCCCOCCCNNCCCCCCN+OO-CCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;s16;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₄O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	7.78568
Area:	726.597
Solvation:	-10.3792
Coulombic:	-59.7146

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	478.497
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.92
LogP (Chemaxon):	3.12

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

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Chemical Mix	Source	External ID	Descriptor	Value