(4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one

C27H21F2N5O5 — CID 1269587

About (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one

(4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 1269587) has the molecular formula C27H21F2N5O5 and a molecular weight of 533.49 g/mol. Its IUPAC name is (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

• Compound Name: (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
• PubChem CID: 1269587
• Molecular Formula: C27H21F2N5O5
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.15
• IUPAC Name: (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one
• SMILES: CC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1[C@@H](c1cc([N+](=O)[O-])ccc1O)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C27H21F2N5O5/c1-14-23(26(36)32(30-14)18-7-3-16(28)4-8-18)25(21-13-20(34(38)39)11-12-22(21)35)24-15(2)31-33(27(24)37)19-9-5-17(29)6-10-19/h3-13,23,25,31,35H,1-2H3/t23-,25+/m0/s1
• InChIKey: IGJKOKYBXDAECN-UKILVPOCSA-N
• XLogP: 4.54
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one?

The IUPAC name of (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one (CID 1269587) is (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one.

What is the SMILES notation for (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one?

The canonical SMILES for (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1[C@@H](c1cc([N+](=O)[O-])ccc1O)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one?

The InChIKey is IGJKOKYBXDAECN-UKILVPOCSA-N. The full InChI is InChI=1S/C27H21F2N5O5/c1-14-23(26(36)32(30-14)18-7-3-16(28)4-8-18)25(21-13-20(34(38)39)11-12-22(21)35)24-15(2)31-33(27(24)37)19-9-5-17(29)6-10-19/h3-13,23,25,31,35H,1-2H3/t23-,25+/m0/s1.

What are the key properties of (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one?

(4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 533.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-(4-fluorophenyl)-4-[(S)-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxy-5-nitrophenyl)methyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 1269587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).