1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C23H18F3N7O3S — CID 18549309

About 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 18549309) has the molecular formula C23H18F3N7O3S and a molecular weight of 529.50 g/mol. Its IUPAC name is 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 18549309
• Molecular Formula: C23H18F3N7O3S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.11
• IUPAC Name: 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c1
• InChI: InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)
• InChIKey: OBSWDYLRJXHFOL-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 169.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	3.14
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 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 18549309) is 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)c1.

What is the InChIKey of 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is OBSWDYLRJXHFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34).

What are the key properties of 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?

1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 529.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carbamimidoylphenyl)-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 18549309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).