1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone

C26H26N2O5 — CID 40808924

About 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone (PubChem CID 40808924) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone
• PubChem CID: 40808924
• Molecular Formula: C26H26N2O5
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone
• SMILES: COc1ccc(C2=NN(C(=O)COc3cccc4c3CCC[C@@H]4O)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C26H26N2O5/c1-31-18-12-10-17(11-13-18)21-15-22(25-9-4-14-32-25)28(27-21)26(30)16-33-24-8-3-5-19-20(24)6-2-7-23(19)29/h3-5,8-14,22-23,29H,2,6-7,15-16H2,1H3/t22-,23-/m0/s1
• InChIKey: HEFLDBZXZGJCOW-GOTSBHOMSA-N
• XLogP: 4.41
• TPSA: 84.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone?

The IUPAC name of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone (CID 40808924) is 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone.

What is the SMILES notation for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone?

The canonical SMILES for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone is COc1ccc(C2=NN(C(=O)COc3cccc4c3CCC[C@@H]4O)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone?

The InChIKey is HEFLDBZXZGJCOW-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-18-12-10-17(11-13-18)21-15-22(25-9-4-14-32-25)28(27-21)26(30)16-33-24-8-3-5-19-20(24)6-2-7-23(19)29/h3-5,8-14,22-23,29H,2,6-7,15-16H2,1H3/t22-,23-/m0/s1.

What are the key properties of 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone?

1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone has a molecular weight of 446.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[[(5S)-5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethanone is sourced from PubChem (CID 40808924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).