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Chemical ID: 7211119
Chemical ID:
7211119
Name [?]:
4-chloro-1-methyl-N-(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILES [?]:
Cn1c(c(c(n1)C(=O)NC2CC[NH+](CC2)C)Cl)C(F)(F)F
InChi [?]:
InChI=1/C12H16ClF3N4O/c1-19-5-3-7(4-6-19)17-11(21)9-8(13)10(12(14,15)16)20(2)18-9/h7H,3-6H2,1-2H3,(H,17,21)/p+1
InChi Info:
AuxInfo=1/1/N:16,1,11,15,12,14,10,4,5,3,7,18,17,19,20,21,9,6,13,2,8/E:(3,4)(5,6)(14,15,16)/rA:21nCNCCCNCONCCCN+CCCClCFFF/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;s10;s11;s12;s13;s10s14;s13;s4;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17ClF3N4O+ |
All Atoms: | 38 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.7566 |
Area: | 474.094 |
Solvation: | -33.609 |
Coulombic: | -15.2861 |
Bond Count [?]
All: | 22 |
Single: | 19 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.738 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.79 |
LogP (Chemaxon): | 0.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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