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

C23H12ClF5N2O4 — CID 126037588

About 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

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 (PubChem CID 126037588) has the molecular formula C23H12ClF5N2O4 and a molecular weight of 510.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 126037588
• Molecular Formula: C23H12ClF5N2O4
• Molecular Weight: 510.80 g/mol
• Exact Mass: 510.04
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3/C(=O)N(c4c(F)c(F)c(F)c(F)c4F)N=C3C)o2)c1
• InChI: InChI=1S/C23H12ClF5N2O4/c1-9-12(22(32)31(30-9)21-19(28)17(26)16(25)18(27)20(21)29)8-11-4-6-15(35-11)13-7-10(23(33)34-2)3-5-14(13)24/h3-8H,1-2H3/b12-8+
• InChIKey: JBZLHNKIQOGHNK-XYOKQWHBSA-N
• XLogP: 5.89
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.80
LogP ≤ 5	5.89
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(Cl)c(-c2ccc(/C=C3/C(=O)N(c4c(F)c(F)c(F)c(F)c4F)N=C3C)o2)c1.

What is the InChIKey of 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?

The InChIKey is JBZLHNKIQOGHNK-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H12ClF5N2O4/c1-9-12(22(32)31(30-9)21-19(28)17(26)16(25)18(27)20(21)29)8-11-4-6-15(35-11)13-7-10(23(33)34-2)3-5-14(13)24/h3-8H,1-2H3/b12-8+.

What are the key properties of 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?

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 has a molecular weight of 510.80 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 126037588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).