1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide

C24H35N5O7S — CID 71958957

About 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide

1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 71958957) has the molecular formula C24H35N5O7S and a molecular weight of 537.64 g/mol. Its IUPAC name is 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• PubChem CID: 71958957
• Molecular Formula: C24H35N5O7S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.23
• IUPAC Name: 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• SMILES: Cc1c(C(=O)NCC2CCCO2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C24H35N5O7S/c1-15-20(21(30)25-14-17-9-8-12-35-17)26-28(24(5,6)7)22(15)36-18-11-10-16(29(31)32)13-19(18)37(33,34)27-23(2,3)4/h10-11,13,17,27H,8-9,12,14H2,1-7H3,(H,25,30)
• InChIKey: KNVQUROJPHARFL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 154.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.63
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-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide?

The IUPAC name of 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide (CID 71958957) is 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide.

What is the SMILES notation for 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide?

The canonical SMILES for 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide is Cc1c(C(=O)NCC2CCCO2)nn(C(C)(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(C)(C)C.

What is the InChIKey of 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide?

The InChIKey is KNVQUROJPHARFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7S/c1-15-20(21(30)25-14-17-9-8-12-35-17)26-28(24(5,6)7)22(15)36-18-11-10-16(29(31)32)13-19(18)37(33,34)27-23(2,3)4/h10-11,13,17,27H,8-9,12,14H2,1-7H3,(H,25,30).

What are the key properties of 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide?

1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 537.64 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 71958957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).