[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate

C26H20ClN3O7S2 — CID 25035071

About [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 25035071) has the molecular formula C26H20ClN3O7S2 and a molecular weight of 586.05 g/mol. Its IUPAC name is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

• Compound Name: [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
• PubChem CID: 25035071
• Molecular Formula: C26H20ClN3O7S2
• Molecular Weight: 586.05 g/mol
• Exact Mass: 585.04
• IUPAC Name: [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate
• SMILES: O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccc(NS(=O)(=O)c2cccs2)cc1O
• InChI: InChI=1S/C26H20ClN3O7S2/c27-17-7-5-16(6-8-17)20-14-21(23-3-1-11-36-23)30(28-20)24(32)15-37-26(33)19-10-9-18(13-22(19)31)29-39(34,35)25-4-2-12-38-25/h1-13,21,29,31H,14-15H2
• InChIKey: ZQZDBYRBLXMXEP-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 138.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.05
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?

The IUPAC name of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate (CID 25035071) is [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate.

What is the SMILES notation for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?

The canonical SMILES for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1)c1ccc(NS(=O)(=O)c2cccs2)cc1O.

What is the InChIKey of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?

The InChIKey is ZQZDBYRBLXMXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O7S2/c27-17-7-5-16(6-8-17)20-14-21(23-3-1-11-36-23)30(28-20)24(32)15-37-26(33)19-10-9-18(13-22(19)31)29-39(34,35)25-4-2-12-38-25/h1-13,21,29,31H,14-15H2.

What are the key properties of [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate?

[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 586.05 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-hydroxy-4-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 25035071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).