Chemical ID: 7086975

Cc1c(c(nn1C(=O)C)C(F)(F)F)[N+](=O)[O-]
Chemical ID:
7086975
Name [?]:
1-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILES [?]:
Cc1c(c(nn1C(=O)C)C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C7H6F3N3O3/c1-3-5(13(15)16)6(7(8,9)10)11-12(3)4(2)14/h1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,7,3,4,10,11,12,13,5,6,14,8,15,16/E:(8,9,10)(15,16)/CRV:13.5/rA:16nCCCCNNCOCCFFFN+OO-/rB:s1;d2;s3;d4;s2s5;s6;d7;s7;s4;s10;s10;s10;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C7H6F3N3O3
All Atoms:22
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:1.19248
Area:359.768
Solvation:-7.80172
Coulombic:-41.7422
Bond Count [?]
All:16
Single:12
Double:4
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:237.136
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.53
LogP (Chemaxon):1.15

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Descriptor Annotations

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