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

C28H22F4N4O4 — CID 154055328

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

5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide (PubChem CID 154055328) has the molecular formula C28H22F4N4O4 and a molecular weight of 554.50 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide
• PubChem CID: 154055328
• Molecular Formula: C28H22F4N4O4
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.16
• IUPAC Name: 5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C28H22F4N4O4/c29-22-4-2-1-3-18(22)15-33-27(39)36-24(16-5-6-16)14-23(35-36)21-12-9-19(13-25(21)37)34-26(38)17-7-10-20(11-8-17)40-28(30,31)32/h1-4,7-14,16,37H,5-6,15H2,(H,33,39)(H,34,38)
• InChIKey: ZVIXODAOBHBILA-UHFFFAOYSA-N
• XLogP: 6.18
• 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	554.50
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide (CID 154055328) is 5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide.

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

The canonical SMILES for 5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide is O=C(Nc1ccc(-c2cc(C3CC3)n(C(=O)NCc3ccccc3F)n2)c(O)c1)c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is ZVIXODAOBHBILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O4/c29-22-4-2-1-3-18(22)15-33-27(39)36-24(16-5-6-16)14-23(35-36)21-12-9-19(13-25(21)37)34-26(38)17-7-10-20(11-8-17)40-28(30,31)32/h1-4,7-14,16,37H,5-6,15H2,(H,33,39)(H,34,38).

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

5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide has a molecular weight of 554.50 g/mol, XLogP of 6.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-[(2-fluorophenyl)methyl]-3-[2-hydroxy-4-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).