ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate

C24H19BrN2O4 — CID 50883710

About ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate

ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 50883710) has the molecular formula C24H19BrN2O4 and a molecular weight of 479.33 g/mol. Its IUPAC name is ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
• PubChem CID: 50883710
• Molecular Formula: C24H19BrN2O4
• Molecular Weight: 479.33 g/mol
• Exact Mass: 478.05
• IUPAC Name: ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cc(Br)ccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)o1
• InChI: InChI=1S/C24H19BrN2O4/c1-3-30-24(29)21-13-16(25)9-11-19(21)22-12-10-18(31-22)14-20-15(2)26-27(23(20)28)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3/b20-14-
• InChIKey: RNOMOZVHMPYEOF-ZHZULCJRSA-N
• XLogP: 5.69
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.33
LogP ≤ 5	5.69
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate (CID 50883710) is ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is CCOC(=O)c1cc(Br)ccc1-c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)o1.

What is the InChIKey of ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?

The InChIKey is RNOMOZVHMPYEOF-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H19BrN2O4/c1-3-30-24(29)21-13-16(25)9-11-19(21)22-12-10-18(31-22)14-20-15(2)26-27(23(20)28)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3/b20-14-.

What are the key properties of ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate?

ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 479.33 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-bromo-2-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 50883710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).