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Chemical ID: 7159219

Chemical ID:

7159219

Name [?]:

N-(3-cyano-4-ethyl-5-methyl-2-thienyl)-4-iodo-1-methyl-pyrazole-3-carboxamide

SMILES [?]:

CCc1c(sc(c1C#N)NC(=O)c2c(cn(n2)C)I)C

InChi [?]:

InChI=1/C13H13IN4OS/c1-4-8-7(2)20-13(9(8)5-15)16-12(19)11-10(14)6-18(3)17-11/h6H,4H2,1-3H3,(H,16,19)

InChi Info:

AuxInfo=1/1/N:1,20,18,2,8,15,4,3,7,14,13,11,6,19,9,10,17,16,12,5/rA:20nCCCCSCCCNNCOCCCNNCIC/rB:s1;s2;d3;s4;s5;s3d6;s7;t8;s6;s10;d11;s11;s13;d14;s15;d13s16;s16;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃IN₄OS
All Atoms:	33
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3825
Area:	511.661
Solvation:	-2.40899
Coulombic:	-29.4362

Bond Count [?]

All:	21
Single:	15
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	400.239
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.43
LogP (Chemaxon):	3.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value