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Chemical ID: 7158560
Chemical ID:
7158560
Name [?]:
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)NCCCN2CCCC2=O)C(F)(F)F)Br
InChi [?]:
InChI=1/C15H20BrF3N4O2/c1-9-12(16)13(15(17,18)19)21-23(9)10(2)14(25)20-6-4-8-22-7-3-5-11(22)24/h10H,3-8H2,1-2H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,8,17,13,18,12,16,14,2,7,19,3,4,9,21,25,22,23,24,11,5,15,6,20,10/E:(17,18,19)/rA:25cCCCCNNCCCONCCCNCCCCOCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s15;s16;s17;s15s18;d19;s4;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H20BrF3N4O2 |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.50418 |
Area: | 574.152 |
Solvation: | -4.84962 |
Coulombic: | -58.7379 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.244 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.07 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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