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

C28H18Cl2N2O2 — CID 4704593

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

1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4704593) has the molecular formula C28H18Cl2N2O2 and a molecular weight of 485.37 g/mol. Its IUPAC name is 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 4704593
• Molecular Formula: C28H18Cl2N2O2
• Molecular Weight: 485.37 g/mol
• Exact Mass: 484.07
• IUPAC Name: 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
• SMILES: O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(-c2cc(Cl)ccc2Cl)o1
• InChI: InChI=1S/C28H18Cl2N2O2/c29-21-12-13-24(30)23(17-21)26-15-16-27(34-26)25(33)14-11-20-18-32(22-9-5-2-6-10-22)31-28(20)19-7-3-1-4-8-19/h1-18H
• InChIKey: XFNCUSSKPFOQCK-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 48.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one (CID 4704593) is 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one.

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

The canonical SMILES for 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(-c2cc(Cl)ccc2Cl)o1.

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

The InChIKey is XFNCUSSKPFOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl2N2O2/c29-21-12-13-24(30)23(17-21)26-15-16-27(34-26)25(33)14-11-20-18-32(22-9-5-2-6-10-22)31-28(20)19-7-3-1-4-8-19/h1-18H.

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

1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 485.37 g/mol, XLogP of 8.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,5-dichlorophenyl)furan-2-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4704593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).