1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one

C22H13Cl2N3O4 — CID 4709796

About 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one

1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one (PubChem CID 4709796) has the molecular formula C22H13Cl2N3O4 and a molecular weight of 454.27 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 4709796
• Molecular Formula: C22H13Cl2N3O4
• Molecular Weight: 454.27 g/mol
• Exact Mass: 453.03
• IUPAC Name: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C22H13Cl2N3O4/c23-17-6-4-13(11-18(17)24)20-8-9-21(31-20)19(28)7-5-15-12-25-26-22(15)14-2-1-3-16(10-14)27(29)30/h1-12H,(H,25,26)
• InChIKey: FYWLKZQBIXMHEM-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 102.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.27
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one (CID 4709796) is 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one is O=C(C=Cc1cn[nH]c1-c1cccc([N+](=O)[O-])c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one?

The InChIKey is FYWLKZQBIXMHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3O4/c23-17-6-4-13(11-18(17)24)20-8-9-21(31-20)19(28)7-5-15-12-25-26-22(15)14-2-1-3-16(10-14)27(29)30/h1-12H,(H,25,26).

What are the key properties of 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one?

1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 454.27 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 4709796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).