2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one

C21H6F16N2O2 — CID 177064549

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
SMILESO=C(c1c(-c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O)C(F)(F)F
InChIInChI=1S/C21H6F16N2O2/c22-13-10(19(29,30)31)1-6(2-11(13)20(32,33)34)14-12(15(40)21(35,36)37)16(41)39(38-14)9-4-7(17(23,24)25)3-8(5-9)18(26,27)28/h1-5,38H
InChIKeyGAALGLDDYVPOSR-UHFFFAOYSA-N
MW622.26 g/mol
LogP7.79
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one

2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one (PubChem CID 177064549) has the molecular formula C21H6F16N2O2 and a molecular weight of 622.26 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
PubChem CID177064549
Molecular FormulaC21H6F16N2O2
Molecular Weight622.26 g/mol
Exact Mass622.02
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
SMILESO=C(c1c(-c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O)C(F)(F)F
InChIInChI=1S/C21H6F16N2O2/c22-13-10(19(29,30)31)1-6(2-11(13)20(32,33)34)14-12(15(40)21(35,36)37)16(41)39(38-14)9-4-7(17(23,24)25)3-8(5-9)18(26,27)28/h1-5,38H
InChIKeyGAALGLDDYVPOSR-UHFFFAOYSA-N
XLogP7.79
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.26
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 170785977
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid
CID 134094062
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one
CID 177064677
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one
CID 177064553
4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 177064538
4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 177064793
1-[3-chloro-4-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 130352597
1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 156704831
4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one
CID 79194732
3-oxo-2,5-diphenyl-1H-pyrazole-4-carboxylate
CID 2384840

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one (CID 177064549) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one is O=C(c1c(-c2cc(C(F)(F)F)c(F)c(C(F)(F)F)c2)[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O)C(F)(F)F.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
The InChIKey is GAALGLDDYVPOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H6F16N2O2/c22-13-10(19(29,30)31)1-6(2-11(13)20(32,33)34)14-12(15(40)21(35,36)37)16(41)39(38-14)9-4-7(17(23,24)25)3-8(5-9)18(26,27)28/h1-5,38H.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one?
2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one has a molecular weight of 622.26 g/mol, XLogP of 7.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one is sourced from PubChem (CID 177064549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).