ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7157248

Chemical ID:

7157248

Name [?]:

N-(3-carbamoyl-4,5-dimethyl-2-thienyl)-1-methyl-pyrazole-4-carboxamide

SMILES [?]:

Cc1c(sc(c1C(=O)N)NC(=O)c2cnn(c2)C)C

InChi [?]:

InChI=1/C12H14N4O2S/c1-6-7(2)19-12(9(6)10(13)17)15-11(18)8-4-14-16(3)5-8/h4-5H,1-3H3,(H2,13,17)(H,15,18)

InChi Info:

AuxInfo=1/1/N:1,19,18,14,17,2,3,13,6,7,11,5,9,15,10,16,8,12,4/rA:19nCCCSCCCONNCOCCNNCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s5;s10;d11;s11;s13;d14;s15;d13s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₄O₂S
All Atoms:	33
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.87455
Area:	466.208
Solvation:	-3.78064
Coulombic:	-48.8357

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	278.331
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	0.14
LogP (Chemaxon):	0.73

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value