copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile

C17H7CuF5N4O2 — CID 177209971

IUPACcopper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1ccnc(F)c1.[Cu]
InChIInChI=1S/C17H7F5N4O2.Cu/c1-6-10(16(27)7-2-3-24-9(18)4-7)17(28)26(25-6)15-13(21)11(19)8(5-23)12(20)14(15)22;/h2-4,28H,1H3;
InChIKeyFMSLPKOUYCWDCP-UHFFFAOYSA-N
MW457.81 g/mol
LogP3.08
Rot. Bonds3

About copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile

copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile (PubChem CID 177209971) has the molecular formula C17H7CuF5N4O2 and a molecular weight of 457.81 g/mol. Its IUPAC name is copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Namecopper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile
PubChem CID177209971
Molecular FormulaC17H7CuF5N4O2
Molecular Weight457.81 g/mol
Exact Mass456.98
IUPAC Namecopper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile
SMILESCc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1ccnc(F)c1.[Cu]
InChIInChI=1S/C17H7F5N4O2.Cu/c1-6-10(16(27)7-2-3-24-9(18)4-7)17(28)26(25-6)15-13(21)11(19)8(5-23)12(20)14(15)22;/h2-4,28H,1H3;
InChIKeyFMSLPKOUYCWDCP-UHFFFAOYSA-N
XLogP3.08
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.81
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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
4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese
CID 177064600
copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone
CID 177209900
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;2,6-difluoro-4-[5-hydroxy-3-methyl-1-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carbonyl]benzonitrile
CID 177209929
[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper
CID 177209962
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
(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
[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
CID 177064644
[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]-[2-(trifluoromethyl)phenyl]methanone;manganese
CID 177064688

Frequently Asked Questions

What is the IUPAC name of copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile (CID 177209971) is copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile is Cc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1ccnc(F)c1.[Cu].
What is the InChIKey of copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile?
The InChIKey is FMSLPKOUYCWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F5N4O2.Cu/c1-6-10(16(27)7-2-3-24-9(18)4-7)17(28)26(25-6)15-13(21)11(19)8(5-23)12(20)14(15)22;/h2-4,28H,1H3;.
What are the key properties of copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile?
copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile has a molecular weight of 457.81 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 177209971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).