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

C25H24N6O3 — CID 41137030

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

1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 41137030) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 41137030
• Molecular Formula: C25H24N6O3
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.19
• IUPAC Name: 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1
• InChI: InChI=1S/C25H24N6O3/c32-24(17-29-10-12-30(13-11-29)25-26-8-4-9-27-25)31-20(22-7-3-14-33-22)16-19(28-31)23-15-18-5-1-2-6-21(18)34-23/h1-9,14-15,20H,10-13,16-17H2/t20-/m1/s1
• InChIKey: RDISQONXZOUVTO-HXUWFJFHSA-N
• XLogP: 3.32
• TPSA: 91.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 41137030) is 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

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

The canonical SMILES for 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1.

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

The InChIKey is RDISQONXZOUVTO-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N6O3/c32-24(17-29-10-12-30(13-11-29)25-26-8-4-9-27-25)31-20(22-7-3-14-33-22)16-19(28-31)23-15-18-5-1-2-6-21(18)34-23/h1-9,14-15,20H,10-13,16-17H2/t20-/m1/s1.

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

1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 456.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 41137030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).