(4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C24H12Cl3F5N2O2 — CID 126035977

About (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126035977) has the molecular formula C24H12Cl3F5N2O2 and a molecular weight of 561.72 g/mol. Its IUPAC name is (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126035977
• Molecular Formula: C24H12Cl3F5N2O2
• Molecular Weight: 561.72 g/mol
• Exact Mass: 559.99
• IUPAC Name: (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C24H12Cl3F5N2O2/c1-10-15(24(35)34(33-10)22-20(31)18(29)17(28)19(30)21(22)32)7-12-6-14(26)8-16(27)23(12)36-9-11-3-2-4-13(25)5-11/h2-8H,9H2,1H3/b15-7-
• InChIKey: BKWXWPZUTLYUQV-CHHVJCJISA-N
• XLogP: 7.73
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126035977) is (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]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\c1cc(Cl)cc(Cl)c1OCc1cccc(Cl)c1.

What is the InChIKey of (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is BKWXWPZUTLYUQV-CHHVJCJISA-N. The full InChI is InChI=1S/C24H12Cl3F5N2O2/c1-10-15(24(35)34(33-10)22-20(31)18(29)17(28)19(30)21(22)32)7-12-6-14(26)8-16(27)23(12)36-9-11-3-2-4-13(25)5-11/h2-8H,9H2,1H3/b15-7-.

What are the key properties of (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 561.72 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126035977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).