[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper

C19H7CuF11N2O2 — CID 177209962

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper
SMILESCc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(O)c1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cu]
InChIInChI=1S/C19H7F11N2O2.Cu/c1-5-9(16(33)6-2-7(18(25,26)27)4-8(3-6)19(28,29)30)17(34)32(31-5)15-13(23)11(21)10(20)12(22)14(15)24;/h2-4,34H,1H3;
InChIKeyOHJOGLXIQFTIGF-UHFFFAOYSA-N
MW567.80 g/mol
LogP5.85
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper

[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper (PubChem CID 177209962) has the molecular formula C19H7CuF11N2O2 and a molecular weight of 567.80 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper
PubChem CID177209962
Molecular FormulaC19H7CuF11N2O2
Molecular Weight567.80 g/mol
Exact Mass566.96
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper
SMILESCc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(O)c1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cu]
InChIInChI=1S/C19H7F11N2O2.Cu/c1-5-9(16(33)6-2-7(18(25,26)27)4-8(3-6)19(28,29)30)17(34)32(31-5)15-13(23)11(21)10(20)12(22)14(15)24;/h2-4,34H,1H3;
InChIKeyOHJOGLXIQFTIGF-UHFFFAOYSA-N
XLogP5.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.80
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper (CID 177209962) is [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper is Cc1nn(-c2c(F)c(F)c(F)c(F)c2F)c(O)c1C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Cu].
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper?
The InChIKey is OHJOGLXIQFTIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7F11N2O2.Cu/c1-5-9(16(33)6-2-7(18(25,26)27)4-8(3-6)19(28,29)30)17(34)32(31-5)15-13(23)11(21)10(20)12(22)14(15)24;/h2-4,34H,1H3;.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper?
[3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper has a molecular weight of 567.80 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[5-hydroxy-3-methyl-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-yl]methanone;copper is sourced from PubChem (CID 177209962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).