1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H22N6O2S — CID 41170244

About 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 41170244) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 41170244
• Molecular Formula: C21H22N6O2S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.15
• IUPAC Name: 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2ccco2)C[C@H]1c1cccs1
• InChI: InChI=1S/C21H22N6O2S/c28-20(15-25-8-10-26(11-9-25)21-22-6-3-7-23-21)27-17(19-5-2-13-30-19)14-16(24-27)18-4-1-12-29-18/h1-7,12-13,17H,8-11,14-15H2/t17-/m0/s1
• InChIKey: GTPGQZYAMPIAAU-KRWDZBQOSA-N
• XLogP: 2.63
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 41170244) is 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2ccco2)C[C@H]1c1cccs1.

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

The InChIKey is GTPGQZYAMPIAAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N6O2S/c28-20(15-25-8-10-26(11-9-25)21-22-6-3-7-23-21)27-17(19-5-2-13-30-19)14-16(24-27)18-4-1-12-29-18/h1-7,12-13,17H,8-11,14-15H2/t17-/m0/s1.

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

1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 422.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 41170244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).