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Chemical ID: 5898030

Cc1ccc(c(c1)n2c(cc(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)N4CCN(CC4)CC=Cc5ccccc5)C

Chemical ID:

5898030

Name [?]:

(4-cinnamylpiperazin-1-yl)-[2-(2,5-dimethylphenyl)-5-(4-nitrophenyl)-pyrazol-3-yl]-methanone

SMILES [?]:

Cc1ccc(c(c1)n2c(cc(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)N4CCN(CC4)CC=Cc5ccccc5)C

InChi [?]:

InChI=1/C31H31N5O3/c1-23-10-11-24(2)29(21-23)35-30(22-28(32-35)26-12-14-27(15-13-26)36(38)39)31(37)34-19-17-33(18-20-34)16-6-9-25-7-4-3-5-8-25/h3-15,21-22H,16-20H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,39,36,35,37,31,34,38,32,3,4,14,18,15,17,30,26,28,25,29,7,10,2,5,33,13,16,11,6,9,22,12,27,24,8,19,23,20,21/E:(4,5)(7,8)(12,13)(14,15)(17,18)(19,20)(38,39)/CRV:36.5/rA:39nCCCCCCCNCCCNCCCCCCN+OO-CONCCNCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;s9;d22;s22;s24;s25;s26;s27;s24s28;s27;s30;w31;s32;s33;d34;s35;d36;d33s37;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₁N₅O₃
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3323
Area:	786.018
Solvation:	-9.3181
Coulombic:	-42.1539

Bond Count [?]

All:	43
Single:	29
Double:	14
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	521.61
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.97
LogP (Chemaxon):	5.99

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