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Chemical ID: 5991298

CCC(C)NC(=O)c1cc(nn1c2ccc(cc2C)C)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5991298

Name [?]:

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

SMILES [?]:

CCC(C)NC(=O)c1cc(nn1c2ccc(cc2C)C)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C22H24N4O3/c1-5-16(4)23-22(27)21-13-19(17-7-9-18(10-8-17)26(28)29)24-25(21)20-11-6-14(2)12-15(20)3/h6-13,16H,5H2,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,20,19,4,2,15,22,26,23,25,14,17,9,16,18,3,21,24,10,13,8,6,5,11,12,27,7,28,29/E:(7,8)(9,10)(28,29)/CRV:26.5/rA:29cCCCCNCOCCCNNCCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s3;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s18;s16;s10;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	7.61373
Area:	611.949
Solvation:	-7.685
Coulombic:	-40.916

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	392.451
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.11
LogP (Chemaxon):	4.86

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