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

C16H7CuF6N3O2 — CID 177209900

IUPACcopper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone
SMILESCc1nn(-c2c(F)c(F)cc(F)c2F)c(O)c1C(=O)c1cc(F)nc(F)c1.[Cu]
InChIInChI=1S/C16H7F6N3O2.Cu/c1-5-11(15(26)6-2-9(19)23-10(20)3-6)16(27)25(24-5)14-12(21)7(17)4-8(18)13(14)22;/h2-4,27H,1H3;
InChIKeyJTCFCBCBPCADKK-UHFFFAOYSA-N
MW450.79 g/mol
LogP3.34
Rot. Bonds3

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

copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone (PubChem CID 177209900) has the molecular formula C16H7CuF6N3O2 and a molecular weight of 450.79 g/mol. Its IUPAC name is copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Namecopper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone
PubChem CID177209900
Molecular FormulaC16H7CuF6N3O2
Molecular Weight450.79 g/mol
Exact Mass449.97
IUPAC Namecopper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone
SMILESCc1nn(-c2c(F)c(F)cc(F)c2F)c(O)c1C(=O)c1cc(F)nc(F)c1.[Cu]
InChIInChI=1S/C16H7F6N3O2.Cu/c1-5-11(15(26)6-2-9(19)23-10(20)3-6)16(27)25(24-5)14-12(21)7(17)4-8(18)13(14)22;/h2-4,27H,1H3;
InChIKeyJTCFCBCBPCADKK-UHFFFAOYSA-N
XLogP3.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.79
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone?
The IUPAC name of copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone (CID 177209900) is copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone?
The canonical SMILES for copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone is Cc1nn(-c2c(F)c(F)cc(F)c2F)c(O)c1C(=O)c1cc(F)nc(F)c1.[Cu].
What is the InChIKey of copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone?
The InChIKey is JTCFCBCBPCADKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F6N3O2.Cu/c1-5-11(15(26)6-2-9(19)23-10(20)3-6)16(27)25(24-5)14-12(21)7(17)4-8(18)13(14)22;/h2-4,27H,1H3;.
What are the key properties of copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone?
copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone has a molecular weight of 450.79 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 177209900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).