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

C28H22F4N4O3 — CID 154055074

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

5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide (PubChem CID 154055074) has the molecular formula C28H22F4N4O3 and a molecular weight of 538.50 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide
• PubChem CID: 154055074
• Molecular Formula: C28H22F4N4O3
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16
• IUPAC Name: 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide
• SMILES: O=C(Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3cccc(F)c3)n2)c1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H22F4N4O3/c29-20-6-1-3-16(11-20)15-33-27(39)36-24(17-7-8-17)14-23(35-36)22-13-21(9-10-25(22)37)34-26(38)18-4-2-5-19(12-18)28(30,31)32/h1-6,9-14,17,37H,7-8,15H2,(H,33,39)(H,34,38)
• InChIKey: HSGUOPOAMUYEPR-UHFFFAOYSA-N
• XLogP: 6.30
• 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	538.50
LogP ≤ 5	6.30
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-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide?

The IUPAC name of 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide (CID 154055074) is 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide.

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

The canonical SMILES for 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide is O=C(Nc1ccc(O)c(-c2cc(C3CC3)n(C(=O)NCc3cccc(F)c3)n2)c1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is HSGUOPOAMUYEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N4O3/c29-20-6-1-3-16(11-20)15-33-27(39)36-24(17-7-8-17)14-23(35-36)22-13-21(9-10-25(22)37)34-26(38)18-4-2-5-19(12-18)28(30,31)32/h1-6,9-14,17,37H,7-8,15H2,(H,33,39)(H,34,38).

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

5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide has a molecular weight of 538.50 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-[(3-fluorophenyl)methyl]-3-[2-hydroxy-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazole-1-carboxamide is sourced from PubChem (CID 154055074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).