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Chemical ID: 4836543

CCOc1ccc(cc1)NC=C2C(=NN(C2=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4

Chemical ID:

4836543

Name [?]:

4-[(4-ethoxyphenyl)aminomethylene]-2-(4-nitrophenyl)-5-phenyl-pyrazol-3-one

SMILES [?]:

CCOc1ccc(cc1)NC=C2C(=NN(C2=O)c3ccc(cc3)[N+](=O)[O-])c4ccccc4

InChi [?]:

InChI=1/C24H20N4O4/c1-2-32-21-14-8-18(9-15-21)25-16-22-23(17-6-4-3-5-7-17)26-27(24(22)29)19-10-12-20(13-11-19)28(30)31/h3-16,25H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,30,29,31,28,32,6,8,19,23,20,22,5,9,11,27,7,18,21,4,12,13,16,10,14,15,24,17,25,26,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(30,31)/CRV:28.5/rA:32nCCOCCCCCCNCCCNNCOCCCCCCN+OO-CCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;d13;s14;s12s15;d16;s15;s18;d19;s20;d21;d18s22;s21;d24;s24;s13;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀N₄O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.06046
Area:	669.736
Solvation:	-8.68295
Coulombic:	-48.2636

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	428.44
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.17
LogP (Chemaxon):	4.97

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

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Chemical Mix	Source	External ID	Descriptor	Value