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

C34H24Cl2N2O2 — CID 3445193

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

1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one (PubChem CID 3445193) has the molecular formula C34H24Cl2N2O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one
• PubChem CID: 3445193
• Molecular Formula: C34H24Cl2N2O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 562.12
• IUPAC Name: 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C34H24Cl2N2O2/c35-28-17-14-26(21-29(28)36)33-19-20-34(40-33)32(39)18-13-23-11-15-27(16-12-23)38-31(25-9-5-2-6-10-25)22-30(37-38)24-7-3-1-4-8-24/h1-21,31H,22H2
• InChIKey: OYRRMSJZTVGQGY-UHFFFAOYSA-N
• XLogP: 9.51
• TPSA: 45.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	9.51
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-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one (CID 3445193) is 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(N2N=C(c3ccccc3)CC2c2ccccc2)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1.

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

The InChIKey is OYRRMSJZTVGQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Cl2N2O2/c35-28-17-14-26(21-29(28)36)33-19-20-34(40-33)32(39)18-13-23-11-15-27(16-12-23)38-31(25-9-5-2-6-10-25)22-30(37-38)24-7-3-1-4-8-24/h1-21,31H,22H2.

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

1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one has a molecular weight of 563.48 g/mol, XLogP of 9.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,4-dichlorophenyl)furan-2-yl]-3-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3445193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).