1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone

C23H25N3O2S — CID 18124904

About 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone

1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone (PubChem CID 18124904) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone.

Molecular Properties

• Compound Name: 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
• PubChem CID: 18124904
• Molecular Formula: C23H25N3O2S
• Molecular Weight: 407.54 g/mol
• Exact Mass: 407.17
• IUPAC Name: 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
• SMILES: Cc1ccc(C2=NN(C(=O)CN(C)C(C)c3cccs3)C(c3ccco3)C2)cc1
• InChI: InChI=1S/C23H25N3O2S/c1-16-8-10-18(11-9-16)19-14-20(21-6-4-12-28-21)26(24-19)23(27)15-25(3)17(2)22-7-5-13-29-22/h4-13,17,20H,14-15H2,1-3H3
• InChIKey: BQWYFKYUQYQPQP-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 49.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.54
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone?

The IUPAC name of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone (CID 18124904) is 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone.

What is the SMILES notation for 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone?

The canonical SMILES for 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone is Cc1ccc(C2=NN(C(=O)CN(C)C(C)c3cccs3)C(c3ccco3)C2)cc1.

What is the InChIKey of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone?

The InChIKey is BQWYFKYUQYQPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-16-8-10-18(11-9-16)19-14-20(21-6-4-12-28-21)26(24-19)23(27)15-25(3)17(2)22-7-5-13-29-22/h4-13,17,20H,14-15H2,1-3H3.

What are the key properties of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone?

1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone has a molecular weight of 407.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone is sourced from PubChem (CID 18124904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).