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Chemical ID: 7158649
Chemical ID:
7158649
Name [?]:
2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[2-(4-bromopyrazol-1-yl)ethyl]acetamide
SMILES [?]:
Cc1c(c(nn1CC(=O)NCCn2cc(cn2)Br)C(F)F)Br
InChi [?]:
InChI=1/C12H13Br2F2N5O/c1-7-10(14)11(12(15)16)19-21(7)6-9(22)17-2-3-20-5-8(13)4-18-20/h4-5,12H,2-3,6H2,1H3,(H,17,22)
InChi Info:
AuxInfo=1/1/N:1,11,12,16,14,7,2,15,8,3,4,19,18,22,20,21,10,17,5,13,6,9/E:(15,16)/rA:22nCCCCNNCCONCCNCCCNBrCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;s13d16;s15;s4;s19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13Br2F2N5O |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.5908 |
Area: | 535.121 |
Solvation: | -5.78722 |
Coulombic: | -37.1424 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 441.07 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.35 |
LogP (Chemaxon): | 1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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