[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese

C18H7F9MnN2O2 — CID 177064644

About [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese

[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese (PubChem CID 177064644) has the molecular formula C18H7F9MnN2O2 and a molecular weight of 509.19 g/mol. Its IUPAC name is [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese.

Molecular Properties

• Compound Name: [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
• PubChem CID: 177064644
• Molecular Formula: C18H7F9MnN2O2
• Molecular Weight: 509.19 g/mol
• Exact Mass: 508.97
• IUPAC Name: [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
• SMILES: Cc1nn(-c2c(F)c(F)cc(F)c2F)c(O)c1C(=O)c1cc(F)c(C(F)(F)F)c(F)c1.[Mn]
• InChI: InChI=1S/C18H7F9N2O2.Mn/c1-5-11(16(30)6-2-7(19)12(8(20)3-6)18(25,26)27)17(31)29(28-5)15-13(23)9(21)4-10(22)14(15)24;/h2-4,31H,1H3
• InChIKey: JDDIIRFHNFBFKI-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.19
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese?

The IUPAC name of [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese (CID 177064644) is [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese.

What is the SMILES notation for [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese?

The canonical SMILES for [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese is Cc1nn(-c2c(F)c(F)cc(F)c2F)c(O)c1C(=O)c1cc(F)c(C(F)(F)F)c(F)c1.[Mn].

What is the InChIKey of [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese?

The InChIKey is JDDIIRFHNFBFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H7F9N2O2.Mn/c1-5-11(16(30)6-2-7(19)12(8(20)3-6)18(25,26)27)17(31)29(28-5)15-13(23)9(21)4-10(22)14(15)24;/h2-4,31H,1H3;.

What are the key properties of [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese?

[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese has a molecular weight of 509.19 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese is sourced from PubChem (CID 177064644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).