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Chemical ID: 7212681
Chemical ID:
7212681
Name [?]:
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)Cn1c(cc(n1)C(F)(F)F)C2CC2
InChi [?]:
InChI=1/C13H18F3N3O/c1-12(2,3)17-11(20)7-19-9(8-4-5-8)6-10(18-19)13(14,15)16/h6,8H,4-5,7H2,1-3H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,19,20,11,8,18,10,12,6,2,14,15,16,17,5,13,9,7/E:(1,2,3)(4,5)(14,15,16)/rA:20nCCCCNCOCNCCCNCFFFCCC/rB:s1;s2;s2;s2;s5;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: | 8.20881 |
Area: | 461.785 |
Solvation: | -3.33583 |
Coulombic: | -44.2081 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 289.297 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.35 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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