5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one

C17H7F9N3O2+ — CID 177064802

IUPAC5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-[n+]2c(F)c(F)cc(C(F)(F)F)c2F)c(=O)c1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H6F9N3O2/c1-5-11(13(30)6-2-8(18)12(21)9(19)3-6)16(31)29(27-5)28-14(22)7(17(24,25)26)4-10(20)15(28)23/h2-4H,1H3/p+1
InChIKeyBZNQPXQMSOSKLA-UHFFFAOYSA-O
MW456.24 g/mol
LogP3.17
Rot. Bonds3

About 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one

5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one (PubChem CID 177064802) has the molecular formula C17H7F9N3O2+ and a molecular weight of 456.24 g/mol. Its IUPAC name is 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one
PubChem CID177064802
Molecular FormulaC17H7F9N3O2+
Molecular Weight456.24 g/mol
Exact Mass456.04
IUPAC Name5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-[n+]2c(F)c(F)cc(C(F)(F)F)c2F)c(=O)c1C(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C17H6F9N3O2/c1-5-11(13(30)6-2-8(18)12(21)9(19)3-6)16(31)29(27-5)28-14(22)7(17(24,25)26)4-10(20)15(28)23/h2-4H,1H3/p+1
InChIKeyBZNQPXQMSOSKLA-UHFFFAOYSA-O
XLogP3.17
TPSA58.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.24
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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-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
5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 177064689
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-[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
4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one
CID 79194732
[4-(trifluoromethyl)phenyl]-(3,4,5-trifluorophenyl)methanone
CID 62789591
[3-fluoro-4-(trifluoromethyl)phenyl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 107291275
(2-fluoro-3-methylphenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 107288416
[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
CID 177064644
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one?
The IUPAC name of 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) is 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one is Cc1[nH]n(-[n+]2c(F)c(F)cc(C(F)(F)F)c2F)c(=O)c1C(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one?
The InChIKey is BZNQPXQMSOSKLA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H6F9N3O2/c1-5-11(13(30)6-2-8(18)12(21)9(19)3-6)16(31)29(27-5)28-14(22)7(17(24,25)26)4-10(20)15(28)23/h2-4H,1H3/p+1.
What are the key properties of 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one?
5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one has a molecular weight of 456.24 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 177064802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).