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Chemical ID: 7154222
Chemical ID:
7154222
Name [?]:
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-yl-propan-1-one
SMILES [?]:
Cc1cc(nn1C(C)C(=O)N2CCCC2)C(F)(F)F
InChi [?]:
InChI=1/C12H16F3N3O/c1-8-7-10(12(13,14)15)16-18(8)9(2)11(19)17-5-3-4-6-17/h7,9H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,13,14,12,15,3,2,7,4,9,16,17,18,19,5,11,6,10/E:(3,4)(5,6)(13,14,15)/rA:19cCCCCNNCCCONCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s11s14;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16F3N3O |
All Atoms: | 35 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.05956 |
Area: | 431.178 |
Solvation: | -3.71988 |
Coulombic: | -39.2001 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.27 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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