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Chemical ID: 5987675

Cc1ccc(cc1C)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)N(C)CCc4ccc(c(c4)OC)OC

Chemical ID:

5987675

Name [?]:

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3,4-dimethylphenyl)-N-methyl-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1C)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)N(C)CCc4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C29H30N4O5/c1-19-9-11-22(15-20(19)2)25-18-26(32(30-25)23-7-6-8-24(17-23)33(35)36)29(34)31(3)14-13-21-10-12-27(37-4)28(16-21)38-5/h6-12,15-18H,13-14H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,8,26,38,36,16,15,17,3,30,4,31,28,27,6,34,19,10,2,7,29,5,14,18,9,11,32,33,23,13,25,12,20,24,21,22,37,35/E:(35,36)/CRV:33.5/rA:38nCCCCCCCCCCCNNCCCCCCN+OO-CONCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s11;d23;s23;s25;s25;s27;s28;s29;d30;s31;d32;d29s33;s33;s35;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀N₄O₅
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	7.98869
Area:	790.085
Solvation:	-11.7634
Coulombic:	-49.6025

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	514.572
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.65
LogP (Chemaxon):	5.4

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