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Chemical ID: 5985288

Cc1ccc(cc1)NC(=O)c2cc(nn2c3cccc(c3)[N+](=O)[O-])c4ccc(cc4)F

Chemical ID:

5985288

Name [?]:

5-(4-fluorophenyl)-2-(3-nitrophenyl)-N-(p-tolyl)pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)c2cc(nn2c3cccc(c3)[N+](=O)[O-])c4ccc(cc4)F

InChi [?]:

InChI=1/C23H17FN4O3/c1-15-5-11-18(12-6-15)25-23(29)22-14-21(16-7-9-17(24)10-8-16)26-27(22)19-3-2-4-20(13-19)28(30)31/h2-14H,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,18,17,19,3,7,26,30,27,29,4,6,21,12,2,25,28,5,16,20,13,11,9,31,8,14,15,22,10,23,24/E:(5,6)(7,8)(9,10)(11,12)(30,31)/CRV:28.5/rA:31nCCCCCCCNCOCCCNNCCCCCCN+OO-CCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s13;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇FN₄O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.92264
Area:	632.685
Solvation:	-8.8945
Coulombic:	-43.4108

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	416.405
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.37
LogP (Chemaxon):	5.47

Name Annotations

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

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