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Chemical ID: 7160291
Chemical ID:
7160291
Name [?]:
N-(3-cyano-4,5-dimethyl-2-thienyl)-1-ethyl-pyrazole-4-carboxamide
SMILES [?]:
CCn1cc(cn1)C(=O)Nc2c(c(c(s2)C)C)C#N
InChi [?]:
InChI=1/C13H14N4OS/c1-4-17-7-10(6-15-17)12(18)16-13-11(5-14)8(2)9(3)19-13/h6-7H,4H2,1-3H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,17,16,2,18,6,4,13,14,5,12,8,11,19,7,10,3,9,15/rA:19nCCNCCCNCONCCCCSCCCN/rB:s1;s2;s3;d4;s5;s3d6;s5;d8;s8;s10;d11;s12;d13;s11s14;s14;s13;s12;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N4OS |
All Atoms: | 33 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.90038 |
Area: | 478.256 |
Solvation: | -3.05601 |
Coulombic: | -27.0887 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.4 |
LogP (Chemaxon): | 1.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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