5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide

C29H25F3N4O3 — CID 154055048

About 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide

5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154055048) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 154055048
• Molecular Formula: C29H25F3N4O3
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.19
• IUPAC Name: 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide
• SMILES: Cc1cccc(CNC(=O)n2nc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3O)cc2C2CC2)c1
• InChI: InChI=1S/C29H25F3N4O3/c1-17-4-2-5-18(12-17)16-33-28(39)36-25(19-8-9-19)15-24(35-36)23-14-22(10-11-26(23)37)34-27(38)20-6-3-7-21(13-20)29(30,31)32/h2-7,10-15,19,37H,8-9,16H2,1H3,(H,33,39)(H,34,38)
• InChIKey: XBFKHAWPJXZGDB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide (CID 154055048) is 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide is Cc1cccc(CNC(=O)n2nc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3O)cc2C2CC2)c1.

What is the InChIKey of 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is XBFKHAWPJXZGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-17-4-2-5-18(12-17)16-33-28(39)36-25(19-8-9-19)15-24(35-36)23-14-22(10-11-26(23)37)34-27(38)20-6-3-7-21(13-20)29(30,31)32/h2-7,10-15,19,37H,8-9,16H2,1H3,(H,33,39)(H,34,38).

What are the key properties of 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide?

5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 534.54 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(3-methylphenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).