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Chemical ID: 5987777

COc1ccc(cc1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCCN4CCOCC4

Chemical ID:

5987777

Name [?]:

5-(4-methoxyphenyl)-N-(2-morpholinoethyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCCN4CCOCC4

InChi [?]:

InChI=1/C23H25N5O5/c1-32-20-7-5-17(6-8-20)21-16-22(23(29)24-9-10-26-11-13-33-14-12-26)27(25-21)18-3-2-4-19(15-18)28(30)31/h2-8,15-16H,9-14H2,1H3,(H,24,29)

InChi Info:

AuxInfo=1/1/N:1,16,15,17,5,7,4,8,26,27,29,33,30,32,19,10,6,14,18,3,9,11,23,25,13,28,12,20,24,21,22,2,31/E:(5,6)(7,8)(11,12)(13,14)(30,31)/CRV:28.5/rA:33nCOCCCCCCCCCNNCCCCCCN+OO-CONCCNCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s11;d23;s23;s25;s26;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₅O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.67704
Area:	703.805
Solvation:	-10.9181
Coulombic:	-59.0722

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.475
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.58
LogP (Chemaxon):	2.08

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