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

C18H9F7MnN2O2 — CID 177064688

IUPAC[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese
SMILESCc1nn(-c2c(F)c(F)cc(F)c2F)c(O)c1C(=O)c1ccccc1C(F)(F)F.[Mn]
InChIInChI=1S/C18H9F7N2O2.Mn/c1-7-12(16(28)8-4-2-3-5-9(8)18(23,24)25)17(29)27(26-7)15-13(21)10(19)6-11(20)14(15)22;/h2-6,29H,1H3;
InChIKeyJLBHUOIDGNSVRE-UHFFFAOYSA-N
MW473.21 g/mol
LogP4.69
Rot. Bonds3

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

[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese (PubChem CID 177064688) has the molecular formula C18H9F7MnN2O2 and a molecular weight of 473.21 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese
PubChem CID177064688
Molecular FormulaC18H9F7MnN2O2
Molecular Weight473.21 g/mol
Exact Mass472.99
IUPAC Name[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese
SMILESCc1nn(-c2c(F)c(F)cc(F)c2F)c(O)c1C(=O)c1ccccc1C(F)(F)F.[Mn]
InChIInChI=1S/C18H9F7N2O2.Mn/c1-7-12(16(28)8-4-2-3-5-9(8)18(23,24)25)17(29)27(26-7)15-13(21)10(19)6-11(20)14(15)22;/h2-6,29H,1H3;
InChIKeyJLBHUOIDGNSVRE-UHFFFAOYSA-N
XLogP4.69
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.21
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,6-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;copper
CID 177209872
[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
CID 177064644
4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese
CID 177064600
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
(2,6-difluoro-3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 114971268
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
[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone;zinc
CID 177064829
[2,6-bis(trifluoromethyl)-4-pyridinyl]-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone;copper
CID 177209943
copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone
CID 177209950
(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone;zinc
CID 177064863
1-[1-(2-fluorophenyl)-5-hydroxy-3-methylpyrazol-4-yl]ethanone;manganese
CID 177064731

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese?
The IUPAC name of [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese (CID 177064688) is [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese.
What is the SMILES notation for [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese?
The canonical SMILES for [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese is Cc1nn(-c2c(F)c(F)cc(F)c2F)c(O)c1C(=O)c1ccccc1C(F)(F)F.[Mn].
What is the InChIKey of [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese?
The InChIKey is JLBHUOIDGNSVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N2O2.Mn/c1-7-12(16(28)8-4-2-3-5-9(8)18(23,24)25)17(29)27(26-7)15-13(21)10(19)6-11(20)14(15)22;/h2-6,29H,1H3;.
What are the key properties of [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese?
[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese has a molecular weight of 473.21 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese is sourced from PubChem (CID 177064688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).