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Chemical ID: 4091359

Chemical ID:

4091359

Name [?]:

4-(4-ethoxyphenyl)azo-N,N-bis[4-(4-ethoxyphenyl)azo-3-methyl-5-oxo-4H-pyrazol-2-yl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

SMILES [?]:

CCOc1ccc(cc1)N=NC2C(=NN(C2=O)C(=S)N)C

InChi [?]:

InChI=1/C13H15N5O2S/c1-3-20-10-6-4-9(5-7-10)15-16-11-8(2)17-18(12(11)19)13(14)21/h4-7,11H,3H2,1-2H3,(H2,14,21)

InChi Info:

AuxInfo=1/1/N:1,21,2,6,8,5,9,13,7,4,12,16,18,20,10,11,14,15,17,3,19/E:(4,5)(6,7)/rA:21cCCOCCCCCCNNCCNNCOCSNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s14;s12s15;d16;s15;d18;s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₅O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	8.13463
Area:	488.675
Solvation:	-4.08225
Coulombic:	-43.0855

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	305.357
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.9
LogP (Chemaxon):	2.83

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

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Chemical Mix	Source	External ID	Descriptor	Value