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Chemical ID: 7157144
Chemical ID:
7157144
Name [?]:
1-azepan-1-yl-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-1-one
SMILES [?]:
Cc1c(c(nn1C(C)C(=O)N2CCCCCC2)C(F)(F)F)Cl
InChi [?]:
InChI=1/C14H19ClF3N3O/c1-9-11(15)12(14(16,17)18)19-21(9)10(2)13(22)20-7-5-3-4-6-8-20/h10H,3-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,14,15,13,16,12,17,2,7,3,4,9,18,22,19,20,21,5,11,6,10/E:(3,4)(5,6)(7,8)(16,17,18)/rA:22cCCCCNNCCCONCCCCCCCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s15;s11s16;s4;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19ClF3N3O |
All Atoms: | 41 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.80577 |
Area: | 482.445 |
Solvation: | -3.25536 |
Coulombic: | -40.3723 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.768 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.28 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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