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Chemical ID: 7209323
Chemical ID:
7209323
Name [?]:
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-morpholino-ethanone
SMILES [?]:
C1CC1c2c(c(nn2CC(=O)N3CCOCC3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C13H15ClF3N3O2/c14-10-11(8-1-2-8)20(18-12(10)13(15,16)17)7-9(21)19-3-5-22-6-4-19/h8H,1-7H2
InChi Info:
AuxInfo=1/0/N:1,2,13,17,14,16,9,3,10,5,4,6,18,22,19,20,21,7,12,8,11,15/E:(1,2)(3,4)(5,6)(15,16,17)/rA:22nCCCCCCNNCCONCCOCCCFFFCl/rB:s1;s1s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s6;s18;s18;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15ClF3N3O2 |
All Atoms: | 37 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.29466 |
Area: | 481.931 |
Solvation: | -4.75361 |
Coulombic: | -47.3787 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.725 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.34 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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