1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide

C25H21N7O6S — CID 10230864

About 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide (PubChem CID 10230864) has the molecular formula C25H21N7O6S and a molecular weight of 547.55 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide
• PubChem CID: 10230864
• Molecular Formula: C25H21N7O6S
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.13
• IUPAC Name: 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide
• SMILES: CCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)c([N+](=O)[O-])c2)n(-c2ccc3onc(N)c3c2)n1
• InChI: InChI=1S/C25H21N7O6S/c1-2-14-11-21(31(29-14)16-8-10-22-19(13-16)24(26)30-38-22)25(33)28-15-7-9-17(20(12-15)32(34)35)18-5-3-4-6-23(18)39(27,36)37/h3-13H,2H2,1H3,(H2,26,30)(H,28,33)(H2,27,36,37)
• InChIKey: IWQHMXWVIWRKNC-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 202.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
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 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide (CID 10230864) is 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide is CCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)c([N+](=O)[O-])c2)n(-c2ccc3onc(N)c3c2)n1.

What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide?

The InChIKey is IWQHMXWVIWRKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O6S/c1-2-14-11-21(31(29-14)16-8-10-22-19(13-16)24(26)30-38-22)25(33)28-15-7-9-17(20(12-15)32(34)35)18-5-3-4-6-23(18)39(27,36)37/h3-13H,2H2,1H3,(H2,26,30)(H,28,33)(H2,27,36,37).

What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide?

1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-amino-1,2-benzoxazol-5-yl)-3-ethyl-N-[3-nitro-4-(2-sulfamoylphenyl)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 10230864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).