4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese

C20H7F10MnN3O2 — CID 177064600

IUPAC4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese
SMILESCc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.[Mn]
InChIInChI=1S/C20H7F10N3O2.Mn/c1-6-10(17(34)11-8(19(25,26)27)3-2-4-9(11)20(28,29)30)18(35)33(32-6)16-14(23)12(21)7(5-31)13(22)15(16)24;/h2-4,35H,1H3;
InChIKeyMMQDOSSQIAGDRA-UHFFFAOYSA-N
MW566.21 g/mol
LogP5.58
Rot. Bonds3

About 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese

4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese (PubChem CID 177064600) has the molecular formula C20H7F10MnN3O2 and a molecular weight of 566.21 g/mol. Its IUPAC name is 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese.

Molecular Properties

Compound Name4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese
PubChem CID177064600
Molecular FormulaC20H7F10MnN3O2
Molecular Weight566.21 g/mol
Exact Mass565.98
IUPAC Name4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese
SMILESCc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.[Mn]
InChIInChI=1S/C20H7F10N3O2.Mn/c1-6-10(17(34)11-8(19(25,26)27)3-2-4-9(11)20(28,29)30)18(35)33(32-6)16-14(23)12(21)7(5-31)13(22)15(16)24;/h2-4,35H,1H3;
InChIKeyMMQDOSSQIAGDRA-UHFFFAOYSA-N
XLogP5.58
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.21
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc
CID 177064815
4-[4-(4-cyano-3,5-difluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;zinc
CID 177064889
copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile
CID 177209971
[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese
CID 177064688
[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]-(2,3,4,5,6-pentafluorophenyl)methanone;zinc
CID 177064829
copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile
CID 177064558
copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile
CID 177209929
copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone
CID 177209950
[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper
CID 177209962
[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
CID 177064644
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese?
The IUPAC name of 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese (CID 177064600) is 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese.
What is the SMILES notation for 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese?
The canonical SMILES for 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese is Cc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.[Mn].
What is the InChIKey of 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese?
The InChIKey is MMQDOSSQIAGDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7F10N3O2.Mn/c1-6-10(17(34)11-8(19(25,26)27)3-2-4-9(11)20(28,29)30)18(35)33(32-6)16-14(23)12(21)7(5-31)13(22)15(16)24;/h2-4,35H,1H3;.
What are the key properties of 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese?
4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese has a molecular weight of 566.21 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese is sourced from PubChem (CID 177064600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).