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Chemical ID: 5987885

COc1cccc(c1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)N4CCCCC4

Chemical ID:

5987885

Name [?]:

[5-(3-methoxyphenyl)-2-(3-nitrophenyl)-pyrazol-3-yl]-(1-piperidyl)methanone

SMILES [?]:

COc1cccc(c1)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)N4CCCCC4

InChi [?]:

InChI=1/C22H22N4O4/c1-30-19-10-5-7-16(13-19)20-15-21(22(27)24-11-3-2-4-12-24)25(23-20)17-8-6-9-18(14-17)26(28)29/h5-10,13-15H,2-4,11-12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,27,29,5,16,6,15,17,4,26,30,8,19,10,7,14,18,3,9,11,23,13,25,12,20,24,21,22,2/E:(3,4)(11,12)(28,29)/CRV:26.5/rA:30nCOCCCCCCCCCNNCCCCCCN+OO-CONCCCCC/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;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.33784
Area:	622.775
Solvation:	-9.23153
Coulombic:	-42.0028

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	406.435
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.13
LogP (Chemaxon):	3.42

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