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Chemical ID: 7211400
Chemical ID:
7211400
Name [?]:
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-propan-1-one
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)N2CC[NH+](CC2)C)C(F)(F)F)Cl
InChi [?]:
InChI=1/C13H18ClF3N4O/c1-8-10(14)11(13(15,16)17)18-21(8)9(2)12(22)20-6-4-19(3)5-7-20/h9H,4-7H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,8,17,13,15,12,16,2,7,3,4,9,18,22,19,20,21,5,14,11,6,10/E:(4,5)(6,7)(15,16,17)/rA:22cCCCCNNCCCONCCN+CCCCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s14;s4;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19ClF3N4O+ |
All Atoms: | 41 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -23.6771 |
Area: | 480.884 |
Solvation: | -35.6992 |
Coulombic: | -7.8803 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.764 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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