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Chemical ID: 5986472

Cc1cccc(c1)n2c(cc(n2)c3cccn3C)C(=O)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-]

Chemical ID:

5986472

Name [?]:

[5-(1-methylpyrrol-2-yl)-2-(m-tolyl)pyrazol-3-yl]-[4-(4-nitrophenyl)piperazin-1-yl]-methanone

SMILES [?]:

Cc1cccc(c1)n2c(cc(n2)c3cccn3C)C(=O)N4CCN(CC4)c5ccc(cc5)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H26N6O3/c1-19-5-3-6-22(17-19)31-25(18-23(27-31)24-7-4-12-28(24)2)26(33)30-15-13-29(14-16-30)20-8-10-21(11-9-20)32(34)35/h3-12,17-18H,13-16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,4,15,3,5,14,28,32,29,31,16,23,25,22,26,7,10,2,27,30,6,11,13,9,19,12,17,24,21,8,33,20,34,35/E:(8,9)(10,11)(13,14)(15,16)(34,35)/CRV:32.5/rA:35nCCCCCCCNCCCNCCCCNCCONCCNCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;d13;s14;d15;s13s16;s17;s9;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₆O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	7.42395
Area:	683.443
Solvation:	-9.66213
Coulombic:	-46.6442

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.523
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.71
LogP (Chemaxon):	4.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value