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

C21H7F15N2O2 — CID 170785977

IUPAC4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(F)(F)F)[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H7F15N2O2/c22-17(23,24)8-1-7(2-9(3-8)18(25,26)27)14(39)13-15(21(34,35)36)37-38(16(13)40)12-5-10(19(28,29)30)4-11(6-12)20(31,32)33/h1-6,37H
InChIKeyGANLBWZDVVHYJP-UHFFFAOYSA-N
MW604.27 g/mol
LogP7.49
Rot. Bonds3

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

4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 170785977) has the molecular formula C21H7F15N2O2 and a molecular weight of 604.27 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID170785977
Molecular FormulaC21H7F15N2O2
Molecular Weight604.27 g/mol
Exact Mass604.03
IUPAC Name4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(F)(F)F)[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C21H7F15N2O2/c22-17(23,24)8-1-7(2-9(3-8)18(25,26)27)14(39)13-15(21(34,35)36)37-38(16(13)40)12-5-10(19(28,29)30)4-11(6-12)20(31,32)33/h1-6,37H
InChIKeyGANLBWZDVVHYJP-UHFFFAOYSA-N
XLogP7.49
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.27
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 44563306
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
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-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid
CID 134094062
3-oxo-4-[2-(trifluoromethyl)pyridine-4-carbonyl]-2-[2-(trifluoromethyl)-4-pyridinyl]-1H-pyrazole-5-carbonitrile
CID 170785950
4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one
CID 79194732
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 2807570
N-butan-2-yl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 3943814
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
CID 87101400
4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one
CID 177064553
5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123765

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 170785977) is 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(C(F)(F)F)[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is GANLBWZDVVHYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7F15N2O2/c22-17(23,24)8-1-7(2-9(3-8)18(25,26)27)14(39)13-15(21(34,35)36)37-38(16(13)40)12-5-10(19(28,29)30)4-11(6-12)20(31,32)33/h1-6,37H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 604.27 g/mol, XLogP of 7.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 170785977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).