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Chemical ID: 5991294

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

Chemical ID:

5991294

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C21H22N4O3/c1-13(2)22-21(26)20-12-18(16-6-8-17(9-7-16)25(27)28)23-24(20)19-10-5-14(3)11-15(19)4/h5-13H,1-4H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:27,28,1,8,3,15,19,16,18,4,7,11,26,2,6,14,17,12,5,10,23,25,13,9,20,24,21,22/E:(1,2)(6,7)(8,9)(27,28)/CRV:25.5/rA:28nCCCCCCCCNCCCNCCCCCCN+OO-CONCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;d20;s20;s10;d23;s23;s25;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.13277
Area:	592.819
Solvation:	-7.6877
Coulombic:	-40.549

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	378.425
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.75
LogP (Chemaxon):	4.39

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