2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide

C25H20F3N5O3S — CID 54272539

About 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide

2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide (PubChem CID 54272539) has the molecular formula C25H20F3N5O3S and a molecular weight of 527.53 g/mol. Its IUPAC name is 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 54272539
• Molecular Formula: C25H20F3N5O3S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.12
• IUPAC Name: 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide
• SMILES: [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(=O)(=O)C(F)(F)F)cc2)c1
• InChI: InChI=1S/C25H20F3N5O3S/c1-15-13-21(33(32-15)19-6-4-5-17(14-19)23(29)30)24(34)31-18-11-9-16(10-12-18)20-7-2-3-8-22(20)37(35,36)25(26,27)28/h2-14H,1H3,(H3,29,30)(H,31,34)
• InChIKey: RLDWNQSBZHSVPR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 130.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide (CID 54272539) is 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(=O)(=O)C(F)(F)F)cc2)c1.

What is the InChIKey of 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide?

The InChIKey is RLDWNQSBZHSVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3S/c1-15-13-21(33(32-15)19-6-4-5-17(14-19)23(29)30)24(34)31-18-11-9-16(10-12-18)20-7-2-3-8-22(20)37(35,36)25(26,27)28/h2-14H,1H3,(H3,29,30)(H,31,34).

What are the key properties of 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide?

2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 527.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamimidoylphenyl)-5-methyl-N-[4-[2-(trifluoromethylsulfonyl)phenyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 54272539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).