3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide

C26H27N7O3S — CID 70081796

About 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide

3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide (PubChem CID 70081796) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide
• PubChem CID: 70081796
• Molecular Formula: C26H27N7O3S
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(-n2nc(CCCC)cc2C(=O)Nc2nccc3c2C32CC=CC=C2S(N)(=O)=O)c1
• InChI: InChI=1S/C26H27N7O3S/c1-2-3-8-17-15-20(33(32-17)18-9-6-7-16(14-18)23(27)28)25(34)31-24-22-19(11-13-30-24)26(22)12-5-4-10-21(26)37(29,35)36/h4-7,9-11,13-15H,2-3,8,12H2,1H3,(H3,27,28)(H2,29,35,36)(H,30,31,34)
• InChIKey: LLRDRHNCVNBGJB-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 169.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide?

The IUPAC name of 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide (CID 70081796) is 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide?

The canonical SMILES for 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(CCCC)cc2C(=O)Nc2nccc3c2C32CC=CC=C2S(N)(=O)=O)c1.

What is the InChIKey of 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide?

The InChIKey is LLRDRHNCVNBGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-2-3-8-17-15-20(33(32-17)18-9-6-7-16(14-18)23(27)28)25(34)31-24-22-19(11-13-30-24)26(22)12-5-4-10-21(26)37(29,35)36/h4-7,9-11,13-15H,2-3,8,12H2,1H3,(H3,27,28)(H2,29,35,36)(H,30,31,34).

What are the key properties of 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide?

3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-1-(3-carbamimidoylphenyl)-N-(1'-sulfamoylspiro[3-azabicyclo[4.1.0]hepta-1(6),2,4-triene-7,6'-cyclohexa-1,3-diene]-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 70081796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).