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

C19H7F11N2O2 — CID 177064553

IUPAC4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(F)cc(F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H7F11N2O2/c1-5-11(17(34)32(31-5)15-13(23)9(20)4-10(21)14(15)24)16(33)6-2-7(18(25,26)27)12(22)8(3-6)19(28,29)30/h2-4,31H,1H3
InChIKeyPLRGIGZJFDPWSS-UHFFFAOYSA-N
MW504.26 g/mol
LogP5.44
Rot. Bonds3

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

4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one (PubChem CID 177064553) has the molecular formula C19H7F11N2O2 and a molecular weight of 504.26 g/mol. Its IUPAC name is 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one
PubChem CID177064553
Molecular FormulaC19H7F11N2O2
Molecular Weight504.26 g/mol
Exact Mass504.03
IUPAC Name4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(F)cc(F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C19H7F11N2O2/c1-5-11(17(34)32(31-5)15-13(23)9(20)4-10(21)14(15)24)16(33)6-2-7(18(25,26)27)12(22)8(3-6)19(28,29)30/h2-4,31H,1H3
InChIKeyPLRGIGZJFDPWSS-UHFFFAOYSA-N
XLogP5.44
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.26
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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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-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one
CID 177064677
5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 177064689
4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 177064793
4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
CID 177064880
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
4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 170785977
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
4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one
CID 79194732
[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
CID 177064644
1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione
CID 174243395

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one (CID 177064553) is 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2c(F)c(F)cc(F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one?
The InChIKey is PLRGIGZJFDPWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7F11N2O2/c1-5-11(17(34)32(31-5)15-13(23)9(20)4-10(21)14(15)24)16(33)6-2-7(18(25,26)27)12(22)8(3-6)19(28,29)30/h2-4,31H,1H3.
What are the key properties of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one?
4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one has a molecular weight of 504.26 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 177064553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).