2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide

C22H20ClN3O2 — CID 76877942

About 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide

2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide (PubChem CID 76877942) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide
• PubChem CID: 76877942
• Molecular Formula: C22H20ClN3O2
• Molecular Weight: 393.87 g/mol
• Exact Mass: 393.12
• IUPAC Name: 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide
• SMILES: CC(C)n1cc(C(=O)C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)cn1
• InChI: InChI=1S/C22H20ClN3O2/c1-15(2)26-14-17(13-24-26)21(27)11-10-16-6-5-7-18(12-16)25-22(28)19-8-3-4-9-20(19)23/h3-15H,1-2H3,(H,25,28)
• InChIKey: FQJUJKMLIKYIPL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.87
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
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 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide (CID 76877942) is 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide is CC(C)n1cc(C(=O)C=Cc2cccc(NC(=O)c3ccccc3Cl)c2)cn1.

What is the InChIKey of 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide?

The InChIKey is FQJUJKMLIKYIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-15(2)26-14-17(13-24-26)21(27)11-10-16-6-5-7-18(12-16)25-22(28)19-8-3-4-9-20(19)23/h3-15H,1-2H3,(H,25,28).

What are the key properties of 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide?

2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide has a molecular weight of 393.87 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[3-oxo-3-(1-propan-2-ylpyrazol-4-yl)prop-1-enyl]phenyl]benzamide is sourced from PubChem (CID 76877942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).