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Chemical ID: 5898014

Cc1ccc(c(c1)n2c(cc(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NC4CCCCC4)C

Chemical ID:

5898014

Name [?]:

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

SMILES [?]:

Cc1ccc(c(c1)n2c(cc(n2)c3ccc(cc3)[N+](=O)[O-])C(=O)NC4CCCCC4)C

InChi [?]:

InChI=1/C24H26N4O3/c1-16-8-9-17(2)22(14-16)27-23(24(29)25-19-6-4-3-5-7-19)15-21(26-27)18-10-12-20(13-11-18)28(30)31/h8-15,19H,3-7H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,31,28,27,29,26,30,3,4,14,18,15,17,7,10,2,5,13,25,16,11,6,9,22,24,12,8,19,23,20,21/E:(4,5)(6,7)(10,11)(12,13)(30,31)/CRV:28.5/rA:31nCCCCCCCNCCCNCCCCCCN+OO-CONCCCCCCC/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;s25s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₄O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.15617
Area:	632.952
Solvation:	-7.66761
Coulombic:	-41.2764

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.488
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.7
LogP (Chemaxon):	5.22

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

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Chemical Mix	Source	External ID	Descriptor	Value