N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide

C25H22N4O2S — CID 21369177

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide (PubChem CID 21369177) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
• PubChem CID: 21369177
• Molecular Formula: C25H22N4O2S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.15
• IUPAC Name: N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
• SMILES: Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
• InChI: InChI=1S/C25H22N4O2S/c1-17-24(18(2)29(28-17)21-7-4-3-5-8-21)27-25(31)19-10-12-20(13-11-19)26-23(30)15-14-22-9-6-16-32-22/h3-16H,1-2H3,(H,26,30)(H,27,31)/b15-14+
• InChIKey: HXTXFHZMGAKADK-CCEZHUSRSA-N
• XLogP: 5.45
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide?

The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide (CID 21369177) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide.

What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide?

The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1.

What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide?

The InChIKey is HXTXFHZMGAKADK-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-17-24(18(2)29(28-17)21-7-4-3-5-8-21)27-25(31)19-10-12-20(13-11-19)26-23(30)15-14-22-9-6-16-32-22/h3-16H,1-2H3,(H,26,30)(H,27,31)/b15-14+.

What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide?

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide has a molecular weight of 442.54 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide is sourced from PubChem (CID 21369177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).