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Chemical ID: 7164040
Chemical ID:
7164040
Name [?]:
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N,N-diethyl-acetamide
SMILES [?]:
CCN(CC)C(=O)Cn1c(cc(n1)C(F)(F)F)C2CC2
InChi [?]:
InChI=1/C13H18F3N3O/c1-3-18(4-2)12(20)8-19-10(9-5-6-9)7-11(17-19)13(14,15)16/h7,9H,3-6,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,19,20,11,8,18,10,12,6,14,15,16,17,13,3,9,7/E:(1,2)(3,4)(5,6)(14,15,16)/rA:20nCCNCCCOCNCCCNCFFFCCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;s9d12;s12;s14;s14;s14;s10;s18;s18s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18F3N3O |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.251 |
Area: | 468.413 |
Solvation: | -3.45932 |
Coulombic: | -39.6896 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 289.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.04 |
LogP (Chemaxon): | 1.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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