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Chemical ID: 7157807
Chemical ID:
7157807
Name [?]:
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-tert-butyl-propanamide
SMILES [?]:
Cc1cc(nn1C(C)C(=O)NC(C)(C)C)C(F)(F)F
InChi [?]:
InChI=1/C12H18F3N3O/c1-7-6-9(12(13,14)15)17-18(7)8(2)10(19)16-11(3,4)5/h6,8H,1-5H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,8,13,14,15,3,2,7,4,9,12,16,17,18,19,11,5,6,10/E:(3,4,5)(13,14,15)/rA:19cCCCCNNCCCONCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s12;s12;s4;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18F3N3O |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.70117 |
Area: | 444.1 |
Solvation: | -3.40133 |
Coulombic: | -44.1535 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 277.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.67 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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