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Chemical ID: 7160037
Chemical ID:
7160037
Name [?]:
N-[3-cyano-5-(diethylcarbamoyl)-4-methyl-2-thienyl]-2,5-dimethyl-4-nitro-pyrazole-3-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)c2c(c(nn2C)C)[N+](=O)[O-])C#N)C
InChi [?]:
InChI=1/C17H20N6O4S/c1-6-22(7-2)17(25)14-9(3)11(8-18)16(28-14)19-15(24)13-12(23(26)27)10(4)20-21(13)5/h6-7H2,1-5H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,5,28,22,21,2,4,26,9,18,10,17,16,8,14,11,6,27,13,19,20,3,23,15,7,24,25,12/E:(1,2)(6,7)(26,27)/CRV:23.5/rA:28nCCNCCCOCCCCSNCOCCCNNCCN+OO-CNC/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;d16;s17;d18;s16s19;s20;s18;s17;d23;s23;s10;t26;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N6O4S |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.74102 |
Area: | 613.759 |
Solvation: | -8.60295 |
Coulombic: | -57.527 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 404.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.44 |
LogP (Chemaxon): | 0.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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