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Chemical ID: 5986904

CC(C)C(C)NC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)OC

Chemical ID:

5986904

Name [?]:

N-(1,2-dimethylpropyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-pyrazole-3-carboxamide

SMILES [?]:

CC(C)C(C)NC(=O)c1cc(nn1c2ccc(cc2)[N+](=O)[O-])c3ccc(cc3)OC

InChi [?]:

InChI=1/C22H24N4O4/c1-14(2)15(3)23-22(27)21-13-20(16-5-11-19(30-4)12-6-16)24-25(21)17-7-9-18(10-8-17)26(28)29/h5-15H,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,3,5,30,24,28,15,19,16,18,25,27,10,2,4,23,14,17,26,11,9,7,6,12,13,20,8,21,22,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:26.5/rA:30cCCCCCNCOCCCNNCCCCCCN+OO-CCCCCCOC/rB:s1;s2;s2;s4;s4;s6;d7;s7;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s11;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	7.42644
Area:	651.695
Solvation:	-8.86594
Coulombic:	-47.4698

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	408.451
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.66
LogP (Chemaxon):	4.08

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