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Chemical ID: 5987719

Cc1ccc(cc1C)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NC(C)CCc4ccccc4

Chemical ID:

5987719

Name [?]:

5-(3,4-dimethylphenyl)-N-(1-methyl-3-phenyl-propyl)-2-(3-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

Cc1ccc(cc1C)c2cc(n(n2)c3cccc(c3)[N+](=O)[O-])C(=O)NC(C)CCc4ccccc4

InChi [?]:

InChI=1/C28H28N4O3/c1-19-12-15-23(16-20(19)2)26-18-27(31(30-26)24-10-7-11-25(17-24)32(34)35)28(33)29-21(3)13-14-22-8-5-4-6-9-22/h4-12,15-18,21H,13-14H2,1-3H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,8,27,33,32,34,16,31,35,15,17,3,28,29,4,6,19,10,2,7,26,30,5,14,18,9,11,23,25,13,12,20,24,21,22/E:(5,6)(8,9)(34,35)/CRV:32.5/rA:35cCCCCCCCCCCCNNCCCCCCN+OO-CONCCCCCCCCCC/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;s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6839
Area:	748.255
Solvation:	-8.0225
Coulombic:	-42.1076

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.547
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.77
LogP (Chemaxon):	6.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value