1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one

C30H30N4O — CID 3970759

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 3970759) has the molecular formula C30H30N4O and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 3970759
• Molecular Formula: C30H30N4O
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.24
• IUPAC Name: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
• SMILES: Cc1cccc(N2CCN(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC2)c1C
• InChI: InChI=1S/C30H30N4O/c1-23-10-9-15-28(24(23)2)32-18-20-33(21-19-32)29(35)17-16-26-22-34(27-13-7-4-8-14-27)31-30(26)25-11-5-3-6-12-25/h3-17,22H,18-21H2,1-2H3
• InChIKey: GWIDJXRHOWCHCQ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.52
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-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one (CID 3970759) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one.

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

The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one is Cc1cccc(N2CCN(C(=O)C=Cc3cn(-c4ccccc4)nc3-c3ccccc3)CC2)c1C.

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

The InChIKey is GWIDJXRHOWCHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O/c1-23-10-9-15-28(24(23)2)32-18-20-33(21-19-32)29(35)17-16-26-22-34(27-13-7-4-8-14-27)31-30(26)25-11-5-3-6-12-25/h3-17,22H,18-21H2,1-2H3.

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 462.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 3970759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).