2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide

C25H28FN3OS — CID 90778567

About 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide

2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide (PubChem CID 90778567) has the molecular formula C25H28FN3OS and a molecular weight of 437.58 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide.

Molecular Properties

• Compound Name: 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide
• PubChem CID: 90778567
• Molecular Formula: C25H28FN3OS
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.19
• IUPAC Name: 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide
• SMILES: C=C(CC)CC=C(C(=O)NC(CC)c1cccs1)c1cnn(-c2ccc(F)cc2)c1C
• InChI: InChI=1S/C25H28FN3OS/c1-5-17(3)9-14-21(25(30)28-23(6-2)24-8-7-15-31-24)22-16-27-29(18(22)4)20-12-10-19(26)11-13-20/h7-8,10-16,23H,3,5-6,9H2,1-2,4H3,(H,28,30)
• InChIKey: KZYQYNKZGKQMAT-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide?

The IUPAC name of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide (CID 90778567) is 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide.

What is the SMILES notation for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide?

The canonical SMILES for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide is C=C(CC)CC=C(C(=O)NC(CC)c1cccs1)c1cnn(-c2ccc(F)cc2)c1C.

What is the InChIKey of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide?

The InChIKey is KZYQYNKZGKQMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3OS/c1-5-17(3)9-14-21(25(30)28-23(6-2)24-8-7-15-31-24)22-16-27-29(18(22)4)20-12-10-19(26)11-13-20/h7-8,10-16,23H,3,5-6,9H2,1-2,4H3,(H,28,30).

What are the key properties of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide?

2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide has a molecular weight of 437.58 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-(1-thiophen-2-ylpropyl)hept-2-enamide is sourced from PubChem (CID 90778567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).