[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C24H21N3O9S — CID 2529292

About [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2529292) has the molecular formula C24H21N3O9S and a molecular weight of 527.51 g/mol. Its IUPAC name is [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
• PubChem CID: 2529292
• Molecular Formula: C24H21N3O9S
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.10
• IUPAC Name: [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
• SMILES: COc1ccc(C2=C[C@@H](c3ccco3)N(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)N2)cc1
• InChI: InChI=1S/C24H21N3O9S/c1-34-17-8-5-15(6-9-17)18-13-19(21-4-3-11-35-21)26(25-18)23(28)14-36-24(29)16-7-10-22(37(2,32)33)20(12-16)27(30)31/h3-13,19,25H,14H2,1-2H3/t19-/m0/s1
• InChIKey: WMEKIFSIAHNMCV-IBGZPJMESA-N
• XLogP: 2.89
• TPSA: 158.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?

The IUPAC name of [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 2529292) is [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

What is the SMILES notation for [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?

The canonical SMILES for [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is COc1ccc(C2=C[C@@H](c3ccco3)N(C(=O)COC(=O)c3ccc(S(C)(=O)=O)c([N+](=O)[O-])c3)N2)cc1.

What is the InChIKey of [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?

The InChIKey is WMEKIFSIAHNMCV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21N3O9S/c1-34-17-8-5-15(6-9-17)18-13-19(21-4-3-11-35-21)26(25-18)23(28)14-36-24(29)16-7-10-22(37(2,32)33)20(12-16)27(30)31/h3-13,19,25H,14H2,1-2H3/t19-/m0/s1.

What are the key properties of [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?

[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 527.51 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2529292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).