(4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine

C25H20FN5O2 — CID 2455127

About (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine

(4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine (PubChem CID 2455127) has the molecular formula C25H20FN5O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

• Compound Name: (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
• PubChem CID: 2455127
• Molecular Formula: C25H20FN5O2
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.16
• IUPAC Name: (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine
• SMILES: Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C25H20FN5O2/c1-16-22-23(17-9-8-12-19(15-17)31(32)33)29(2)24(20-13-6-7-14-21(20)26)27-25(22)30(28-16)18-10-4-3-5-11-18/h3-15,23H,1-2H3/t23-/m0/s1
• InChIKey: YQMOFKKSYSTBKP-QHCPKHFHSA-N
• XLogP: 5.34
• TPSA: 76.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?

The IUPAC name of (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine (CID 2455127) is (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine.

What is the SMILES notation for (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?

The canonical SMILES for (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine is Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(c1ccccc1F)=N2.

What is the InChIKey of (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?

The InChIKey is YQMOFKKSYSTBKP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20FN5O2/c1-16-22-23(17-9-8-12-19(15-17)31(32)33)29(2)24(20-13-6-7-14-21(20)26)27-25(22)30(28-16)18-10-4-3-5-11-18/h3-15,23H,1-2H3/t23-/m0/s1.

What are the key properties of (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine?

(4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 441.47 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 2455127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).