2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc

C18H8F5N3O2Zn — CID 177064815

IUPAC2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc
SMILESCc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1ccc(F)cc1.[Zn]
InChIInChI=1S/C18H8F5N3O2.Zn/c1-7-11(17(27)8-2-4-9(19)5-3-8)18(28)26(25-7)16-14(22)12(20)10(6-24)13(21)15(16)23;/h2-5,28H,1H3;
InChIKeyYUNXATPJLIWOHV-UHFFFAOYSA-N
MW458.66 g/mol
LogP3.68
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc

2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc (PubChem CID 177064815) has the molecular formula C18H8F5N3O2Zn and a molecular weight of 458.66 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc
PubChem CID177064815
Molecular FormulaC18H8F5N3O2Zn
Molecular Weight458.66 g/mol
Exact Mass456.98
IUPAC Name2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc
SMILESCc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1ccc(F)cc1.[Zn]
InChIInChI=1S/C18H8F5N3O2.Zn/c1-7-11(17(27)8-2-4-9(19)5-3-8)18(28)26(25-7)16-14(22)12(20)10(6-24)13(21)15(16)23;/h2-5,28H,1H3;
InChIKeyYUNXATPJLIWOHV-UHFFFAOYSA-N
XLogP3.68
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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
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-[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;(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;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
[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

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc (CID 177064815) is 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc is Cc1nn(-c2c(F)c(F)c(C#N)c(F)c2F)c(O)c1C(=O)c1ccc(F)cc1.[Zn].
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc?
The InChIKey is YUNXATPJLIWOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F5N3O2.Zn/c1-7-11(17(27)8-2-4-9(19)5-3-8)18(28)26(25-7)16-14(22)12(20)10(6-24)13(21)15(16)23;/h2-5,28H,1H3;.
What are the key properties of 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc?
2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc has a molecular weight of 458.66 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc is sourced from PubChem (CID 177064815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).