4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one

C16H6F7N3O2 — CID 177064880

IUPAC4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C(=O)c1cc(F)nc(F)c1
InChIInChI=1S/C16H6F7N3O2/c1-4-8(15(27)5-2-6(17)24-7(18)3-5)16(28)26(25-4)14-12(22)10(20)9(19)11(21)13(14)23/h2-3,25H,1H3
InChIKeyGKYYIJMQDPPPKP-UHFFFAOYSA-N
MW405.23 g/mol
LogP3.07
Rot. Bonds3

About 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one

4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one (PubChem CID 177064880) has the molecular formula C16H6F7N3O2 and a molecular weight of 405.23 g/mol. Its IUPAC name is 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
PubChem CID177064880
Molecular FormulaC16H6F7N3O2
Molecular Weight405.23 g/mol
Exact Mass405.03
IUPAC Name4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C(=O)c1cc(F)nc(F)c1
InChIInChI=1S/C16H6F7N3O2/c1-4-8(15(27)5-2-6(17)24-7(18)3-5)16(28)26(25-4)14-12(22)10(20)9(19)11(21)13(14)23/h2-3,25H,1H3
InChIKeyGKYYIJMQDPPPKP-UHFFFAOYSA-N
XLogP3.07
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 177064793
5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 177064689
5-methyl-4-[(2E)-3-methyl-2-prop-1-en-2-ylpenta-2,4-dienoyl]-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
CID 177064817
4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 140914000
copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone
CID 177209900
copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 177209955
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one (CID 177064880) is 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one is Cc1[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C(=O)c1cc(F)nc(F)c1.
What is the InChIKey of 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
The InChIKey is GKYYIJMQDPPPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F7N3O2/c1-4-8(15(27)5-2-6(17)24-7(18)3-5)16(28)26(25-4)14-12(22)10(20)9(19)11(21)13(14)23/h2-3,25H,1H3.
What are the key properties of 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one?
4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one has a molecular weight of 405.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 177064880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).