(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C21H9Cl2F5N2O2 — CID 126045649

IUPAC(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C21H9Cl2F5N2O2/c1-8-12(7-10-3-5-14(32-10)11-4-2-9(22)6-13(11)23)21(31)30(29-8)20-18(27)16(25)15(24)17(26)19(20)28/h2-7H,1H3/b12-7-
InChIKeyQXAWPSSNUZZHAC-GHXNOFRVSA-N
MW487.21 g/mol
LogP6.76
Rot. Bonds3

About (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126045649) has the molecular formula C21H9Cl2F5N2O2 and a molecular weight of 487.21 g/mol. Its IUPAC name is (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
PubChem CID126045649
Molecular FormulaC21H9Cl2F5N2O2
Molecular Weight487.21 g/mol
Exact Mass486.00
IUPAC Name(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C21H9Cl2F5N2O2/c1-8-12(7-10-3-5-14(32-10)11-4-2-9(22)6-13(11)23)21(31)30(29-8)20-18(27)16(25)15(24)17(26)19(20)28/h2-7H,1H3/b12-7-
InChIKeyQXAWPSSNUZZHAC-GHXNOFRVSA-N
XLogP6.76
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.21
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 126037588
5-[(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-hydroxybenzoic acid
CID 50885149
methyl 4-methyl-3-[5-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 126042416
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943
(4Z)-4-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6262054
(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(1-oxo-3H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyrazol-3-one
CID 5442551
2-chloro-5-[(4E)-4-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5290263
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 21214203
(4Z)-4-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)-5-methylpyrazol-3-one
CID 6153361
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
(4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126046221

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126045649) is (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The InChIKey is QXAWPSSNUZZHAC-GHXNOFRVSA-N. The full InChI is InChI=1S/C21H9Cl2F5N2O2/c1-8-12(7-10-3-5-14(32-10)11-4-2-9(22)6-13(11)23)21(31)30(29-8)20-18(27)16(25)15(24)17(26)19(20)28/h2-7H,1H3/b12-7-.
What are the key properties of (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
(4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 487.21 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126045649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).