copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile

C18H6CuF8N4O2 — CID 177209929

IUPACcopper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile
SMILESCc1nn(-c2c(F)c(F)nc(C(F)(F)F)c2F)c(O)c1C(=O)c1cc(F)c(C#N)c(F)c1.[Cu]
InChIInChI=1S/C18H6F8N4O2.Cu/c1-5-10(14(31)6-2-8(19)7(4-27)9(20)3-6)17(32)30(29-5)13-11(21)15(18(24,25)26)28-16(23)12(13)22;/h2-3,32H,1H3;
InChIKeyZDFPUKVNBSNIAP-UHFFFAOYSA-N
MW525.80 g/mol
LogP4.10
Rot. Bonds3

About copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile

copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile (PubChem CID 177209929) has the molecular formula C18H6CuF8N4O2 and a molecular weight of 525.80 g/mol. Its IUPAC name is copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile.

Molecular Properties

Compound Namecopper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile
PubChem CID177209929
Molecular FormulaC18H6CuF8N4O2
Molecular Weight525.80 g/mol
Exact Mass524.97
IUPAC Namecopper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile
SMILESCc1nn(-c2c(F)c(F)nc(C(F)(F)F)c2F)c(O)c1C(=O)c1cc(F)c(C#N)c(F)c1.[Cu]
InChIInChI=1S/C18H6F8N4O2.Cu/c1-5-10(14(31)6-2-8(19)7(4-27)9(20)3-6)17(32)30(29-5)13-11(21)15(18(24,25)26)28-16(23)12(13)22;/h2-3,32H,1H3;
InChIKeyZDFPUKVNBSNIAP-UHFFFAOYSA-N
XLogP4.10
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
4-[4-(4-cyano-3,5-difluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;zinc
CID 177064889
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-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
CID 177064644
[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper
CID 177209962
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
copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile
CID 177064558
[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-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone
CID 177209900
copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile
CID 177209971
4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese
CID 177064600
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-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile?
The IUPAC name of copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile (CID 177209929) is copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile.
What is the SMILES notation for copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile?
The canonical SMILES for copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile is Cc1nn(-c2c(F)c(F)nc(C(F)(F)F)c2F)c(O)c1C(=O)c1cc(F)c(C#N)c(F)c1.[Cu].
What is the InChIKey of copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile?
The InChIKey is ZDFPUKVNBSNIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F8N4O2.Cu/c1-5-10(14(31)6-2-8(19)7(4-27)9(20)3-6)17(32)30(29-5)13-11(21)15(18(24,25)26)28-16(23)12(13)22;/h2-3,32H,1H3;.
What are the key properties of copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile?
copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile has a molecular weight of 525.80 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile is sourced from PubChem (CID 177209929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).