copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile

C23H8CuF12N4O2 — CID 177064558

IUPACcopper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile
SMILESCc1nn(-c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(O)c1C(=O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.[Cu]
InChIInChI=1S/C23H8F12N4O2.Cu/c1-8-17(18(40)9-2-13(20(24,25)26)11(6-36)14(3-9)21(27,28)29)19(41)39(38-8)10-4-15(22(30,31)32)12(7-37)16(5-10)23(33,34)35;/h2-5,41H,1H3;
InChIKeyHJFFKQOTZVSJQG-UHFFFAOYSA-N
MW663.86 g/mol
LogP6.93
Rot. Bonds3

About copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile

copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile (PubChem CID 177064558) has the molecular formula C23H8CuF12N4O2 and a molecular weight of 663.86 g/mol. Its IUPAC name is copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Namecopper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile
PubChem CID177064558
Molecular FormulaC23H8CuF12N4O2
Molecular Weight663.86 g/mol
Exact Mass662.98
IUPAC Namecopper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile
SMILESCc1nn(-c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(O)c1C(=O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.[Cu]
InChIInChI=1S/C23H8F12N4O2.Cu/c1-8-17(18(40)9-2-13(20(24,25)26)11(6-36)14(3-9)21(27,28)29)19(41)39(38-8)10-4-15(22(30,31)32)12(7-37)16(5-10)23(33,34)35;/h2-5,41H,1H3;
InChIKeyHJFFKQOTZVSJQG-UHFFFAOYSA-N
XLogP6.93
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazol-4-yl]methanone;manganese
CID 177064674
4-[4-[2,6-bis(trifluoromethyl)benzoyl]-5-hydroxy-3-methylpyrazol-1-yl]-2,3,5,6-tetrafluorobenzonitrile;manganese
CID 177064600
[3,5-bis(5-hydroxy-3-methyl-1-phenylpyrazole-4-carbonyl)phenyl]-(5-hydroxy-3-methyl-1-phenylpyrazol-4-yl)methanone
CID 136797774
copper;2,3,5,6-tetrafluoro-4-[4-(2-fluoropyridine-4-carbonyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile
CID 177209971
2,3,5,6-tetrafluoro-4-[4-(4-fluorobenzoyl)-5-hydroxy-3-methylpyrazol-1-yl]benzonitrile;zinc
CID 177064815
[2,6-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;copper
CID 177209872
[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;bis(4-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]-2,6-bis(trifluoromethyl)benzonitrile)
CID 166528346
[3,5-difluoro-4-(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone;manganese
CID 177064644
4-acetyl-2-hydroxy-6-(trifluoromethyl)benzonitrile
CID 171019026
copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazol-4-yl]methanone
CID 177209900

Frequently Asked Questions

What is the IUPAC name of copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile?
The IUPAC name of copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile (CID 177064558) is copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile is Cc1nn(-c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(O)c1C(=O)c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1.[Cu].
What is the InChIKey of copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile?
The InChIKey is HJFFKQOTZVSJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H8F12N4O2.Cu/c1-8-17(18(40)9-2-13(20(24,25)26)11(6-36)14(3-9)21(27,28)29)19(41)39(38-8)10-4-15(22(30,31)32)12(7-37)16(5-10)23(33,34)35;/h2-5,41H,1H3;.
What are the key properties of copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile?
copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile has a molecular weight of 663.86 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4-[1-[4-cyano-3,5-bis(trifluoromethyl)phenyl]-5-hydroxy-3-methylpyrazole-4-carbonyl]-2,6-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 177064558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).