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Chemical ID: 7212283
Chemical ID:
7212283
Name [?]:
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-yl-propan-1-one
SMILES [?]:
Cc1c(c(nn1CCC(=O)N2CCCC2)C(F)(F)F)Cl
InChi [?]:
InChI=1/C12H15ClF3N3O/c1-8-10(13)11(12(14,15)16)17-19(8)7-4-9(20)18-5-2-3-6-18/h2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,8,12,15,7,2,9,3,4,16,20,17,18,19,5,11,6,10/E:(2,3)(5,6)(14,15,16)/rA:20nCCCCNNCCCONCCCCCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s4;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15ClF3N3O |
All Atoms: | 35 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92246 |
Area: | 473.035 |
Solvation: | -2.90343 |
Coulombic: | -38.9564 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.715 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.19 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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