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Chemical ID: 5898038

Cc1ccc(c(c1)n2c(cc(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NCCN4CCOCC4)C

Chemical ID:

5898038

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)n2c(cc(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NCCN4CCOCC4)C

InChi [?]:

InChI=1/C24H27N5O4/c1-17-3-4-18(2)22(15-17)28-23(24(30)25-9-10-27-11-13-33-14-12-27)16-21(26-28)19-5-7-20(8-6-19)29(31)32/h3-8,15-16H,9-14H2,1-2H3,(H,25,30)

InChi Info:

AuxInfo=1/1/N:1,33,3,4,14,18,15,17,25,26,28,32,29,31,7,10,2,5,13,16,11,6,9,22,24,12,27,8,19,23,20,21,30/E:(5,6)(7,8)(11,12)(13,14)(31,32)/CRV:29.5/rA:33nCCCCCCCNCCCNCCCCCCN+OO-CONCCNCCOCCC/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;s28;s29;s30;s27s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₅O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.3308
Area:	677.547
Solvation:	-9.60787
Coulombic:	-52.9614

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	449.502
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.32
LogP (Chemaxon):	3.27

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