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

C28H17Cl3N2O2 — CID 4014112

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

3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 4014112) has the molecular formula C28H17Cl3N2O2 and a molecular weight of 519.82 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
• PubChem CID: 4014112
• Molecular Formula: C28H17Cl3N2O2
• Molecular Weight: 519.82 g/mol
• Exact Mass: 518.04
• IUPAC Name: 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1
• InChI: InChI=1S/C28H17Cl3N2O2/c29-20-9-6-18(7-10-20)28-19(17-33(32-28)22-4-2-1-3-5-22)8-13-25(34)27-15-14-26(35-27)23-12-11-21(30)16-24(23)31/h1-17H
• InChIKey: RAANMXAETHLXSE-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 48.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.82
LogP ≤ 5	8.66
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 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one?

The IUPAC name of 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one (CID 4014112) is 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one is O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1.

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

The InChIKey is RAANMXAETHLXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl3N2O2/c29-20-9-6-18(7-10-20)28-19(17-33(32-28)22-4-2-1-3-5-22)8-13-25(34)27-15-14-26(35-27)23-12-11-21(30)16-24(23)31/h1-17H.

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

3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 519.82 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 4014112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).