methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate

C27H24N2O6 — CID 5433387

About methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate

methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 5433387) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 5433387
• Molecular Formula: C27H24N2O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.16
• IUPAC Name: methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)OC(C)C)cc4)N=C3C)o2)c1
• InChI: InChI=1S/C27H24N2O6/c1-16(2)34-27(32)18-8-10-21(11-9-18)29-25(30)23(17(3)28-29)15-22-12-13-24(35-22)19-6-5-7-20(14-19)26(31)33-4/h5-16H,1-4H3/b23-15-
• InChIKey: JDJFJJPBJPQEBM-HAHDFKILSA-N
• XLogP: 5.10
• TPSA: 98.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate (CID 5433387) is methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)N(c4ccc(C(=O)OC(C)C)cc4)N=C3C)o2)c1.

What is the InChIKey of methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is JDJFJJPBJPQEBM-HAHDFKILSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-16(2)34-27(32)18-8-10-21(11-9-18)29-25(30)23(17(3)28-29)15-22-12-13-24(35-22)19-6-5-7-20(14-19)26(31)33-4/h5-16H,1-4H3/b23-15-.

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

methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 472.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 5433387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).