(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H25F3N4O6 — CID 10840552

About (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10840552) has the molecular formula C27H25F3N4O6 and a molecular weight of 558.51 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 10840552
• Molecular Formula: C27H25F3N4O6
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.17
• IUPAC Name: (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@H]3CC(c4ccccc4)=NN3CC(F)(F)F)C[C@H]12
• InChI: InChI=1S/C27H25F3N4O6/c1-15(35)23-22-11-19(21-12-20(17-5-3-2-4-6-17)31-32(21)14-27(28,29)30)24(33(22)25(23)36)26(37)40-13-16-7-9-18(10-8-16)34(38)39/h2-10,15,21-23,35H,11-14H2,1H3/t15-,21-,22-,23-/m1/s1
• InChIKey: BOUINISBUPIPBL-FNOORWRPSA-N
• XLogP: 3.54
• TPSA: 125.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10840552) is (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C([C@H]3CC(c4ccccc4)=NN3CC(F)(F)F)C[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is BOUINISBUPIPBL-FNOORWRPSA-N. The full InChI is InChI=1S/C27H25F3N4O6/c1-15(35)23-22-11-19(21-12-20(17-5-3-2-4-6-17)31-32(21)14-27(28,29)30)24(33(22)25(23)36)26(37)40-13-16-7-9-18(10-8-16)34(38)39/h2-10,15,21-23,35H,11-14H2,1H3/t15-,21-,22-,23-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 558.51 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(3R)-5-phenyl-2-(2,2,2-trifluoroethyl)-3,4-dihydropyrazol-3-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10840552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).