5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide

C29H25F3N4O4 — CID 154056071

About 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide

5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide (PubChem CID 154056071) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide
• PubChem CID: 154056071
• Molecular Formula: C29H25F3N4O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.18
• IUPAC Name: 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide
• SMILES: COc1ccc(CNC(=O)n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3O)cc2C2CC2)cc1
• InChI: InChI=1S/C29H25F3N4O4/c1-40-22-10-5-17(6-11-22)16-33-28(39)36-25(18-7-8-18)15-24(35-36)23-12-9-21(14-26(23)37)34-27(38)19-3-2-4-20(13-19)29(30,31)32/h2-6,9-15,18,37H,7-8,16H2,1H3,(H,33,39)(H,34,38)
• InChIKey: VHJUAEAIEPLSAA-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 105.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide (CID 154056071) is 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide.

What is the SMILES notation for 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide?

The canonical SMILES for 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide is COc1ccc(CNC(=O)n2nc(-c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3O)cc2C2CC2)cc1.

What is the InChIKey of 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide?

The InChIKey is VHJUAEAIEPLSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-40-22-10-5-17(6-11-22)16-33-28(39)36-25(18-7-8-18)15-24(35-36)23-12-9-21(14-26(23)37)34-27(38)19-3-2-4-20(13-19)29(30,31)32/h2-6,9-15,18,37H,7-8,16H2,1H3,(H,33,39)(H,34,38).

What are the key properties of 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide?

5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-[2-hydroxy-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-N-[(4-methoxyphenyl)methyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154056071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).