1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

C21H18N6OS2 — CID 41217656

About 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 41217656) has the molecular formula C21H18N6OS2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
• PubChem CID: 41217656
• Molecular Formula: C21H18N6OS2
• Molecular Weight: 434.55 g/mol
• Exact Mass: 434.10
• IUPAC Name: 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
• SMILES: Cc1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)n2)cc1
• InChI: InChI=1S/C21H18N6OS2/c1-14-6-8-15(9-7-14)21-22-25-26(24-21)13-20(28)27-17(19-5-3-11-30-19)12-16(23-27)18-4-2-10-29-18/h2-11,17H,12-13H2,1H3/t17-/m0/s1
• InChIKey: YPLOHBMZKPKHBF-KRWDZBQOSA-N
• XLogP: 4.15
• TPSA: 76.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?

The IUPAC name of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (CID 41217656) is 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?

The canonical SMILES for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccc(-c2nnn(CC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)n2)cc1.

What is the InChIKey of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?

The InChIKey is YPLOHBMZKPKHBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18N6OS2/c1-14-6-8-15(9-7-14)21-22-25-26(24-21)13-20(28)27-17(19-5-3-11-30-19)12-16(23-27)18-4-2-10-29-18/h2-11,17H,12-13H2,1H3/t17-/m0/s1.

What are the key properties of 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?

1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 434.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 41217656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).