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

C21H18N6O2S — CID 17395280

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

1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (PubChem CID 17395280) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
• PubChem CID: 17395280
• Molecular Formula: C21H18N6O2S
• Molecular Weight: 418.48 g/mol
• Exact Mass: 418.12
• IUPAC Name: 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone
• SMILES: Cc1ccc(C2=NN(C(=O)Cn3nnc(-c4cccs4)n3)C(c3ccco3)C2)cc1
• InChI: InChI=1S/C21H18N6O2S/c1-14-6-8-15(9-7-14)16-12-17(18-4-2-10-29-18)27(23-16)20(28)13-26-24-21(22-25-26)19-5-3-11-30-19/h2-11,17H,12-13H2,1H3
• InChIKey: BCDJTPOSTQLJEZ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 89.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.48
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone (CID 17395280) is 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone.

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

The canonical SMILES for 1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone is Cc1ccc(C2=NN(C(=O)Cn3nnc(-c4cccs4)n3)C(c3ccco3)C2)cc1.

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

The InChIKey is BCDJTPOSTQLJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-14-6-8-15(9-7-14)16-12-17(18-4-2-10-29-18)27(23-16)20(28)13-26-24-21(22-25-26)19-5-3-11-30-19/h2-11,17H,12-13H2,1H3.

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

1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(5-thiophen-2-yltetrazol-2-yl)ethanone has a molecular weight of 418.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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-(5-thiophen-2-yltetrazol-2-yl)ethanone is sourced from PubChem (CID 17395280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).