2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C24H30N4O4S — CID 30629963

About 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 30629963) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 30629963
• Molecular Formula: C24H30N4O4S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.20
• IUPAC Name: 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: Cc1ccc(C2=NN(C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)[C@@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C24H30N4O4S/c1-18-4-6-19(7-5-18)21-15-22(23-3-2-13-32-23)28(25-21)24(29)16-26-9-11-27(12-10-26)20-8-14-33(30,31)17-20/h2-7,13,20,22H,8-12,14-17H2,1H3/t20-,22+/m0/s1
• InChIKey: MSUZBTVJLNNAKQ-RBBKRZOGSA-N
• XLogP: 2.07
• TPSA: 86.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 30629963) is 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)[C@@H](c3ccco3)C2)cc1.

What is the InChIKey of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is MSUZBTVJLNNAKQ-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-18-4-6-19(7-5-18)21-15-22(23-3-2-13-32-23)28(25-21)24(29)16-26-9-11-27(12-10-26)20-8-14-33(30,31)17-20/h2-7,13,20,22H,8-12,14-17H2,1H3/t20-,22+/m0/s1.

What are the key properties of 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?

2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 470.60 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 30629963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).