copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone

C19H13CuF6N3O2 — CID 177209950

IUPACcopper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone
SMILESCc1cccc(C)c1C(=O)c1c(C)nn(-c2c(F)c(F)nc(C(F)(F)F)c2F)c1O.[Cu]
InChIInChI=1S/C19H13F6N3O2.Cu/c1-7-5-4-6-8(2)10(7)15(29)11-9(3)27-28(18(11)30)14-12(20)16(19(23,24)25)26-17(22)13(14)21;/h4-6,30H,1-3H3;
InChIKeyDKNUIZUBMWWYOZ-UHFFFAOYSA-N
MW492.87 g/mol
LogP4.56
Rot. Bonds3

About copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone

copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone (PubChem CID 177209950) has the molecular formula C19H13CuF6N3O2 and a molecular weight of 492.87 g/mol. Its IUPAC name is copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Namecopper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone
PubChem CID177209950
Molecular FormulaC19H13CuF6N3O2
Molecular Weight492.87 g/mol
Exact Mass492.02
IUPAC Namecopper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone
SMILESCc1cccc(C)c1C(=O)c1c(C)nn(-c2c(F)c(F)nc(C(F)(F)F)c2F)c1O.[Cu]
InChIInChI=1S/C19H13F6N3O2.Cu/c1-7-5-4-6-8(2)10(7)15(29)11-9(3)27-28(18(11)30)14-12(20)16(19(23,24)25)26-17(22)13(14)21;/h4-6,30H,1-3H3;
InChIKeyDKNUIZUBMWWYOZ-UHFFFAOYSA-N
XLogP4.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.87
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile
CID 177209929
[2,6-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;copper
CID 177209872
[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-bis(trifluoromethyl)-4-pyridinyl]-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone;copper
CID 177209943
4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese
CID 177064600
[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;(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-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese
CID 177064688
[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
CID 177064644
2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc
CID 177064815
copper;(2E)-2-ethenyl-1-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-methylpenta-2,4-dien-1-one
CID 177209914

Frequently Asked Questions

What is the IUPAC name of copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone?
The IUPAC name of copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone (CID 177209950) is copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone.
What is the SMILES notation for copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone?
The canonical SMILES for copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone is Cc1cccc(C)c1C(=O)c1c(C)nn(-c2c(F)c(F)nc(C(F)(F)F)c2F)c1O.[Cu].
What is the InChIKey of copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone?
The InChIKey is DKNUIZUBMWWYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O2.Cu/c1-7-5-4-6-8(2)10(7)15(29)11-9(3)27-28(18(11)30)14-12(20)16(19(23,24)25)26-17(22)13(14)21;/h4-6,30H,1-3H3;.
What are the key properties of copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone?
copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone has a molecular weight of 492.87 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(2,6-dimethylphenyl)-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 177209950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).