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Chemical ID: 5987898

COc1cccc(c1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NC4CCN(CC4)Cc5ccccc5

Chemical ID:

5987898

Name [?]:

N-(1-benzyl-4-piperidyl)-5-(3-methoxyphenyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

COc1cccc(c1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NC4CCN(CC4)Cc5ccccc5

InChi [?]:

InChI=1/C29H29N5O4/c1-38-26-12-5-9-22(17-26)27-19-28(33(31-27)24-10-6-11-25(18-24)34(36)37)29(35)30-23-13-15-32(16-14-23)20-21-7-3-2-4-8-21/h2-12,17-19,23H,13-16,20H2,1H3,(H,30,35)

InChi Info:

AuxInfo=1/1/N:1,36,35,37,5,16,34,38,6,15,17,4,27,31,28,30,8,19,10,32,33,7,26,14,18,3,9,11,23,25,13,29,12,20,24,21,22,2/E:(3,4)(7,8)(13,14)(15,16)(36,37)/CRV:34.5/rA:38nCOCCCCCCCCCNNCCCCCCN+OO-CONCCCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s18;d20;s20;s11;d23;s23;s25;s26;s27;s28;s29;s26s30;s29;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₉N₅O₄
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	9.40541
Area:	781.701
Solvation:	-10.1371
Coulombic:	-52.7588

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	511.572
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.23
LogP (Chemaxon):	4.2

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