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Chemical ID: 5986905

COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NCc4ccc5c(c4)OCO5

Chemical ID:

5986905

Name [?]:

N-(benzo[1,3]dioxol-5-ylmethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NCc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C25H20N4O6/c1-33-20-9-3-17(4-10-20)21-13-22(28(27-21)18-5-7-19(8-6-18)29(31)32)25(30)26-14-16-2-11-23-24(12-16)35-15-34-23/h2-13H,14-15H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,28,5,7,15,19,16,18,4,8,29,32,10,26,34,27,6,14,17,3,9,11,30,31,23,25,13,12,20,24,21,22,2,35,33/E:(3,4)(5,6)(7,8)(9,10)(31,32)/CRV:29.5/rA:35nCOCCCCCCCCCNNCCCCCCN+OO-CONCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;d20;s20;s11;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s31;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀N₄O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.87076
Area:	715.05
Solvation:	-11.0055
Coulombic:	-62.9584

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	472.45
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.59
LogP (Chemaxon):	3.91

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