1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one

C26H25N3O5 — CID 41271416

About 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one

1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one (PubChem CID 41271416) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one
• PubChem CID: 41271416
• Molecular Formula: C26H25N3O5
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.18
• IUPAC Name: 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one
• SMILES: COc1ccc(C2=NN(C(=O)COc3ccc(N4CCCC4=O)cc3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C26H25N3O5/c1-32-20-10-6-18(7-11-20)22-16-23(24-4-3-15-33-24)29(27-22)26(31)17-34-21-12-8-19(9-13-21)28-14-2-5-25(28)30/h3-4,6-13,15,23H,2,5,14,16-17H2,1H3/t23-/m0/s1
• InChIKey: WLRFPYYQGDHFJX-QHCPKHFHSA-N
• XLogP: 4.17
• TPSA: 84.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one (CID 41271416) is 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one is COc1ccc(C2=NN(C(=O)COc3ccc(N4CCCC4=O)cc3)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one?

The InChIKey is WLRFPYYQGDHFJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-32-20-10-6-18(7-11-20)22-16-23(24-4-3-15-33-24)29(27-22)26(31)17-34-21-12-8-19(9-13-21)28-14-2-5-25(28)30/h3-4,6-13,15,23H,2,5,14,16-17H2,1H3/t23-/m0/s1.

What are the key properties of 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one?

1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one has a molecular weight of 459.50 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 41271416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).