4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C21H7F15N2O2 — CID 177064793

IUPAC4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(C(F)(F)F)c(F)c(C(F)(F)F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H7F15N2O2/c1-5-9(16(39)6-2-7(18(25,26)27)4-8(3-6)19(28,29)30)17(40)38(37-5)15-13(23)10(20(31,32)33)12(22)11(14(15)24)21(34,35)36/h2-4,37H,1H3
InChIKeyUIZVAUKDUJUGBS-UHFFFAOYSA-N
MW604.27 g/mol
LogP7.20
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 177064793) has the molecular formula C21H7F15N2O2 and a molecular weight of 604.27 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID177064793
Molecular FormulaC21H7F15N2O2
Molecular Weight604.27 g/mol
Exact Mass604.03
IUPAC Name4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(C(F)(F)F)c(F)c(C(F)(F)F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H7F15N2O2/c1-5-9(16(39)6-2-7(18(25,26)27)4-8(3-6)19(28,29)30)17(40)38(37-5)15-13(23)10(20(31,32)33)12(22)11(14(15)24)21(34,35)36/h2-4,37H,1H3
InChIKeyUIZVAUKDUJUGBS-UHFFFAOYSA-N
XLogP7.20
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 ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[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-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one
CID 177064677
4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
CID 177064880
4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 170785977
5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 177064689
[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper
CID 177209962
5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one
CID 177064802
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
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
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
CID 69303460
CID 69303460

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 177064793) is 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2c(F)c(C(F)(F)F)c(F)c(C(F)(F)F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is UIZVAUKDUJUGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H7F15N2O2/c1-5-9(16(39)6-2-7(18(25,26)27)4-8(3-6)19(28,29)30)17(40)38(37-5)15-13(23)10(20(31,32)33)12(22)11(14(15)24)21(34,35)36/h2-4,37H,1H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 604.27 g/mol, XLogP of 7.20, 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]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 177064793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).