Chemical ID: 4451720

c1cc(ccc1n2c(=O)cc([nH]2)C(F)(F)F)[N+](=O)[O-]
Chemical ID:
4451720
Name [?]:
2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILES [?]:
c1cc(ccc1n2c(=O)cc([nH]2)C(F)(F)F)[N+](=O)[O-]
InChi [?]:
InChI=1/C10H6F3N3O3/c11-10(12,13)8-5-9(17)15(14-8)6-1-3-7(4-2-6)16(18)19/h1-5,14H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,10,6,3,11,8,13,14,15,16,12,7,17,9,18,19/E:(1,2)(3,4)(11,12,13)(18,19)/CRV:16.5/rA:19nCCCCCCNCOCCNCFFFN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;d10;s7s11;s11;s13;s13;s13;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C10H6F3N3O3
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:1.97182
Area:412.316
Solvation:-8.33607
Coulombic:-51.4202
Bond Count [?]
All:20
Single:14
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:273.168
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.15
LogP (Chemaxon):1.94

Name Annotations

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Descriptor Annotations

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