1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone

C23H21Cl2N3O4 — CID 112841446

About 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone (PubChem CID 112841446) has the molecular formula C23H21Cl2N3O4 and a molecular weight of 474.34 g/mol. Its IUPAC name is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone.

Molecular Properties

• Compound Name: 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone
• PubChem CID: 112841446
• Molecular Formula: C23H21Cl2N3O4
• Molecular Weight: 474.34 g/mol
• Exact Mass: 473.09
• IUPAC Name: 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone
• SMILES: CN(CC(=O)N1N=C(c2ccco2)CC1c1ccco1)C1c2cc(Cl)cc(Cl)c2CC1O
• InChI: InChI=1S/C23H21Cl2N3O4/c1-27(23-15-8-13(24)9-16(25)14(15)10-19(23)29)12-22(30)28-18(21-5-3-7-32-21)11-17(26-28)20-4-2-6-31-20/h2-9,18-19,23,29H,10-12H2,1H3
• InChIKey: LMHHLJMOMWKSND-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.34
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone?

The IUPAC name of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone (CID 112841446) is 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone.

What is the SMILES notation for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone?

The canonical SMILES for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone is CN(CC(=O)N1N=C(c2ccco2)CC1c1ccco1)C1c2cc(Cl)cc(Cl)c2CC1O.

What is the InChIKey of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone?

The InChIKey is LMHHLJMOMWKSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4/c1-27(23-15-8-13(24)9-16(25)14(15)10-19(23)29)12-22(30)28-18(21-5-3-7-32-21)11-17(26-28)20-4-2-6-31-20/h2-9,18-19,23,29H,10-12H2,1H3.

What are the key properties of 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone?

1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone has a molecular weight of 474.34 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-methylamino]ethanone is sourced from PubChem (CID 112841446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).