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Chemical ID: 7212665
Chemical ID:
7212665
Name [?]:
4-bromo-N-[3-cyano-5-(diethylcarbamoyl)-4-methyl-2-thienyl]-1,5-dimethyl-pyrazole-3-carboxamide
SMILES [?]:
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)c2c(c(n(n2)C)C)Br)C#N)C
InChi [?]:
InChI=1/C17H20BrN5O2S/c1-6-23(7-2)17(25)14-9(3)11(8-19)16(26-14)20-15(24)13-12(18)10(4)22(5)21-13/h6-7H2,1-5H3,(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,5,26,22,21,2,4,24,9,18,10,17,16,8,14,11,6,23,25,13,20,19,3,15,7,12/E:(1,2)(6,7)/rA:26nCCNCCCOCCCCSNCOCCCNNCCBrCNC/rB:s1;s2;s3;s4;s3;d6;s6;d8;s9;d10;s8s11;s11;s13;d14;s14;s16;d17;s18;d16s19;s19;s18;s17;s10;t24;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20BrN5O2S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8368 |
Area: | 592.002 |
Solvation: | -2.96326 |
Coulombic: | -46.3807 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.343 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.06 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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