ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate

C21H14BrF5N2O4 — CID 126038173

About ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126038173) has the molecular formula C21H14BrF5N2O4 and a molecular weight of 533.25 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126038173
• Molecular Formula: C21H14BrF5N2O4
• Molecular Weight: 533.25 g/mol
• Exact Mass: 532.01
• IUPAC Name: ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C
• InChI: InChI=1S/C21H14BrF5N2O4/c1-3-32-14(30)8-33-13-5-4-11(22)6-10(13)7-12-9(2)28-29(21(12)31)20-18(26)16(24)15(23)17(25)19(20)27/h4-7H,3,8H2,1-2H3/b12-7-
• InChIKey: KSFCCBAUZBFAAX-GHXNOFRVSA-N
• XLogP: 4.89
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.25
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate (CID 126038173) is ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C.

What is the InChIKey of ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

The InChIKey is KSFCCBAUZBFAAX-GHXNOFRVSA-N. The full InChI is InChI=1S/C21H14BrF5N2O4/c1-3-32-14(30)8-33-13-5-4-11(22)6-10(13)7-12-9(2)28-29(21(12)31)20-18(26)16(24)15(23)17(25)19(20)27/h4-7H,3,8H2,1-2H3/b12-7-.

What are the key properties of ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 533.25 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126038173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).