1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

C26H23ClN6O6S — CID 83276595

About 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide

1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 83276595) has the molecular formula C26H23ClN6O6S and a molecular weight of 583.03 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 83276595
• Molecular Formula: C26H23ClN6O6S
• Molecular Weight: 583.03 g/mol
• Exact Mass: 582.11
• IUPAC Name: 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCc2cccnc2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1
• InChI: InChI=1S/C26H23ClN6O6S/c1-16-24(25(34)29-15-17-4-3-11-28-14-17)30-32(20-6-2-5-18(27)12-20)26(16)39-22-10-9-21(33(35)36)13-23(22)40(37,38)31-19-7-8-19/h2-6,9-14,19,31H,7-8,15H2,1H3,(H,29,34)
• InChIKey: IRAZZLINQOOMGY-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.03
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (CID 83276595) is 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is Cc1c(C(=O)NCc2cccnc2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1.

What is the InChIKey of 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is IRAZZLINQOOMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O6S/c1-16-24(25(34)29-15-17-4-3-11-28-14-17)30-32(20-6-2-5-18(27)12-20)26(16)39-22-10-9-21(33(35)36)13-23(22)40(37,38)31-19-7-8-19/h2-6,9-14,19,31H,7-8,15H2,1H3,(H,29,34).

What are the key properties of 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 583.03 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 83276595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).