1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one

C25H24N2O4 — CID 8604797

About 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one

1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one (PubChem CID 8604797) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one
• PubChem CID: 8604797
• Molecular Formula: C25H24N2O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.17
• IUPAC Name: 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one
• SMILES: CCC(=O)c1ccc(OCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)cc1
• InChI: InChI=1S/C25H24N2O4/c1-3-23(28)19-10-12-20(13-11-19)31-16-25(29)27-22(24-5-4-14-30-24)15-21(26-27)18-8-6-17(2)7-9-18/h4-14,22H,3,15-16H2,1-2H3/t22-/m1/s1
• InChIKey: QRHAZWWLNWOEBU-JOCHJYFZSA-N
• XLogP: 4.94
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one (CID 8604797) is 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one.

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

The canonical SMILES for 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)cc1.

What is the InChIKey of 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one?

The InChIKey is QRHAZWWLNWOEBU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-3-23(28)19-10-12-20(13-11-19)31-16-25(29)27-22(24-5-4-14-30-24)15-21(26-27)18-8-6-17(2)7-9-18/h4-14,22H,3,15-16H2,1-2H3/t22-/m1/s1.

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

1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one has a molecular weight of 416.48 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]phenyl]propan-1-one is sourced from PubChem (CID 8604797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).