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Chemical ID: 6300944
Chemical ID:
6300944
Name [?]:
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-propyl-acetamide
SMILES [?]:
CCCNC(=O)Cn1c(cc(n1)C(F)(F)F)C2CC2
InChi [?]:
InChI=1/C12H16F3N3O/c1-2-5-16-11(19)7-18-9(8-3-4-8)6-10(17-18)12(13,14)15/h6,8H,2-5,7H2,1H3,(H,16,19)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,3,10,7,17,9,11,5,13,14,15,16,4,12,8,6/E:(3,4)(13,14,15)/rA:19nCCCNCOCNCCCNCFFFCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;s17s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16F3N3O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.017 |
Area: | 459.655 |
Solvation: | -3.47436 |
Coulombic: | -44.4186 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 275.27 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.84 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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