N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide

C26H27N5O8S — CID 83276648

About N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide

N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide (PubChem CID 83276648) has the molecular formula C26H27N5O8S and a molecular weight of 569.60 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
• PubChem CID: 83276648
• Molecular Formula: C26H27N5O8S
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.16
• IUPAC Name: N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide
• SMILES: CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1ccc(OC)cc1
• InChI: InChI=1S/C26H27N5O8S/c1-4-13-28-40(35,36)23-15-19(31(33)34)9-12-22(23)39-26-17(2)24(25(32)27-16-21-6-5-14-38-21)29-30(26)18-7-10-20(37-3)11-8-18/h5-12,14-15,28H,4,13,16H2,1-3H3,(H,27,32)
• InChIKey: KAZPNKDKBYHQIJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 167.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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 N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

The IUPAC name of N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide (CID 83276648) is N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide.

What is the SMILES notation for N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

The canonical SMILES for N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide is CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1c(C)c(C(=O)NCc2ccco2)nn1-c1ccc(OC)cc1.

What is the InChIKey of N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

The InChIKey is KAZPNKDKBYHQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O8S/c1-4-13-28-40(35,36)23-15-19(31(33)34)9-12-22(23)39-26-17(2)24(25(32)27-16-21-6-5-14-38-21)29-30(26)18-7-10-20(37-3)11-8-18/h5-12,14-15,28H,4,13,16H2,1-3H3,(H,27,32).

What are the key properties of N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide?

N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide has a molecular weight of 569.60 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-1-(4-methoxyphenyl)-4-methyl-5-[4-nitro-2-(propylsulfamoyl)phenoxy]pyrazole-3-carboxamide is sourced from PubChem (CID 83276648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).