ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate

C28H28ClN5O5S — CID 118136648

About ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate

ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate (PubChem CID 118136648) has the molecular formula C28H28ClN5O5S and a molecular weight of 582.08 g/mol. Its IUPAC name is ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate
• PubChem CID: 118136648
• Molecular Formula: C28H28ClN5O5S
• Molecular Weight: 582.08 g/mol
• Exact Mass: 581.15
• IUPAC Name: ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)Nc1ccc(C2=NN(/C(=N\C)NS(=O)(=O)c3ccc(Cl)cc3)CC2c2ccccc2)cc1
• InChI: InChI=1S/C28H28ClN5O5S/c1-3-39-26(36)17-25(35)31-22-13-9-20(10-14-22)27-24(19-7-5-4-6-8-19)18-34(32-27)28(30-2)33-40(37,38)23-15-11-21(29)12-16-23/h4-16,24H,3,17-18H2,1-2H3,(H,30,33)(H,31,35)
• InChIKey: DVMMKCFRXMHCNO-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.08
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate?

The IUPAC name of ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate (CID 118136648) is ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate?

The canonical SMILES for ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate is CCOC(=O)CC(=O)Nc1ccc(C2=NN(/C(=N\C)NS(=O)(=O)c3ccc(Cl)cc3)CC2c2ccccc2)cc1.

What is the InChIKey of ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate?

The InChIKey is DVMMKCFRXMHCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O5S/c1-3-39-26(36)17-25(35)31-22-13-9-20(10-14-22)27-24(19-7-5-4-6-8-19)18-34(32-27)28(30-2)33-40(37,38)23-15-11-21(29)12-16-23/h4-16,24H,3,17-18H2,1-2H3,(H,30,33)(H,31,35).

What are the key properties of ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate?

ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate has a molecular weight of 582.08 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[N-(4-chlorophenyl)sulfonyl-N'-methylcarbamimidoyl]-4-phenyl-3,4-dihydropyrazol-5-yl]anilino]-3-oxopropanoate is sourced from PubChem (CID 118136648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).