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 |
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| PubChem CID | 2455127 |
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| Molecular Formula | C25H20FN5O2 |
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| Molecular Weight | 441.47 g/mol |
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| Exact Mass | 441.16 |
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| IUPAC Name | (4S)-6-(2-fluorophenyl)-3,5-dimethyl-4-(3-nitrophenyl)-1-phenyl-4H-pyrazolo[5,4-d]pyrimidine |
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| SMILES | Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(c1ccccc1F)=N2 |
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| 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 |
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| InChIKey | YQMOFKKSYSTBKP-QHCPKHFHSA-N |
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| XLogP | 5.34 |
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| TPSA | 76.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| 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'} |
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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).