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Chemical ID: 5987701

Cc1ccc(cc1C)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCCCN4CCOCC4

Chemical ID:

5987701

Name [?]:

5-(3,4-dimethylphenyl)-N-(3-morpholinopropyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1C)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NCCCN4CCOCC4

InChi [?]:

InChI=1/C25H29N5O4/c1-18-7-8-20(15-19(18)2)23-17-24(25(31)26-9-4-10-28-11-13-34-14-12-28)29(27-23)21-5-3-6-22(16-21)30(32)33/h3,5-8,15-17H,4,9-14H2,1-2H3,(H,26,31)

InChi Info:

AuxInfo=1/1/N:1,8,16,27,15,17,3,4,26,28,30,34,31,33,6,19,10,2,7,5,14,18,9,11,23,25,13,29,12,20,24,21,22,32/E:(11,12)(13,14)(32,33)/CRV:30.5/rA:34nCCCCCCCCCCCNNCCCCCCN+OO-CONCCCNCCOCC/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;s26;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉N₅O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	8.6972
Area:	734.095
Solvation:	-9.65516
Coulombic:	-52.4501

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	463.529
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.89
LogP (Chemaxon):	3.32

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value