[1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C29H26ClFN4O — CID 6296191

About [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6296191) has the molecular formula C29H26ClFN4O and a molecular weight of 501.01 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• PubChem CID: 6296191
• Molecular Formula: C29H26ClFN4O
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.18
• IUPAC Name: [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
• SMILES: O=C(c1cc(-c2ccccc2F)nn1-c1ccc(Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1
• InChI: InChI=1S/C29H26ClFN4O/c30-23-12-14-24(15-13-23)35-28(21-27(32-35)25-10-4-5-11-26(25)31)29(36)34-19-17-33(18-20-34)16-6-9-22-7-2-1-3-8-22/h1-15,21H,16-20H2/b9-6+
• InChIKey: RWDOUUUACIFCNY-RMKNXTFCSA-N
• XLogP: 5.80
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The IUPAC name of [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6296191) is [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(c1cc(-c2ccccc2F)nn1-c1ccc(Cl)cc1)N1CCN(C/C=C/c2ccccc2)CC1.

What is the InChIKey of [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

The InChIKey is RWDOUUUACIFCNY-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H26ClFN4O/c30-23-12-14-24(15-13-23)35-28(21-27(32-35)25-10-4-5-11-26(25)31)29(36)34-19-17-33(18-20-34)16-6-9-22-7-2-1-3-8-22/h1-15,21H,16-20H2/b9-6+.

What are the key properties of [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?

[1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 501.01 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6296191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).