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

C34H23ClN2O2 — CID 3444937

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

1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 3444937) has the molecular formula C34H23ClN2O2 and a molecular weight of 527.02 g/mol. Its IUPAC name is 1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 3444937
• Molecular Formula: C34H23ClN2O2
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.14
• IUPAC Name: 1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)c1ccc(-c2ccccc2Cl)o1
• InChI: InChI=1S/C34H23ClN2O2/c35-29-14-8-7-13-28(29)33-21-22-34(39-33)32(38)20-17-24-15-18-27(19-16-24)37-31(26-11-5-2-6-12-26)23-30(36-37)25-9-3-1-4-10-25/h1-23H
• InChIKey: OGSZPWJJPNFUSP-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 48.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	9.02
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-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of 1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one (CID 3444937) is 1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2)cc1)c1ccc(-c2ccccc2Cl)o1.

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

The InChIKey is OGSZPWJJPNFUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClN2O2/c35-29-14-8-7-13-28(29)33-21-22-34(39-33)32(38)20-17-24-15-18-27(19-16-24)37-31(26-11-5-2-6-12-26)23-30(36-37)25-9-3-1-4-10-25/h1-23H.

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

1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 527.02 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-chlorophenyl)furan-2-yl]-3-[4-(3,5-diphenylpyrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3444937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).