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Chemical ID: 5987662

CCCCNC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccc(c(c3)C)C

Chemical ID:

5987662

Name [?]:

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

SMILES [?]:

CCCCNC(=O)c1cc(nn1c2cccc(c2)[N+](=O)[O-])c3ccc(c(c3)C)C

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,29,28,2,3,15,14,16,24,23,4,27,18,9,25,26,22,13,17,10,8,6,5,11,12,19,7,20,21/E:(28,29)/CRV:26.5/rA:29nCCCCNCOCCCNNCCCCCCN+OO-CCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s10;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	8.66239
Area:	650.668
Solvation:	-7.60432
Coulombic:	-40.7132

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	392.451
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.43
LogP (Chemaxon):	4.84

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