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

C26H24N6O6S — CID 83276602

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

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (PubChem CID 83276602) has the molecular formula C26H24N6O6S and a molecular weight of 548.58 g/mol. Its IUPAC name is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 83276602
• Molecular Formula: C26H24N6O6S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.15
• IUPAC Name: 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCc2cccnc2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1
• InChI: InChI=1S/C26H24N6O6S/c1-17-24(25(33)28-16-18-6-5-13-27-15-18)29-31(20-7-3-2-4-8-20)26(17)38-22-12-11-21(32(34)35)14-23(22)39(36,37)30-19-9-10-19/h2-8,11-15,19,30H,9-10,16H2,1H3,(H,28,33)
• InChIKey: URICUSIRMKZDDV-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 158.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	3.65
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 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide (CID 83276602) is 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide.

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

The canonical SMILES for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is Cc1c(C(=O)NCc2cccnc2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CC1.

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

The InChIKey is URICUSIRMKZDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O6S/c1-17-24(25(33)28-16-18-6-5-13-27-15-18)29-31(20-7-3-2-4-8-20)26(17)38-22-12-11-21(32(34)35)14-23(22)39(36,37)30-19-9-10-19/h2-8,11-15,19,30H,9-10,16H2,1H3,(H,28,33).

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

5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 548.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-phenyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 83276602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).