About 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one
2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one (PubChem CID 167436449) has the molecular formula C32H34FN5O4
and a molecular weight of 571.65 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one.
Molecular Properties
| Compound Name | 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one |
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| PubChem CID | 167436449 |
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| Molecular Formula | C32H34FN5O4 |
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| Molecular Weight | 571.65 g/mol |
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| Exact Mass | 571.26 |
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| IUPAC Name | 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one |
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| SMILES | Cc1c(CC(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccncc3)CC2)c(=O)n(-c2ccc(F)cc2)n1C |
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| InChI | InChI=1S/C32H34FN5O4/c1-22-30(32(40)37(35(22)2)28-11-7-27(33)8-12-28)21-26(6-3-23-4-9-29(10-5-23)38(41)42)24-15-19-36(20-16-24)31(39)25-13-17-34-18-14-25/h4-5,7-14,17-18,24,26H,3,6,15-16,19-21H2,1-2H3 |
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| InChIKey | SPCDNHHTIKXQHB-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 103.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.65 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one (CID 167436449) is 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one is Cc1c(CC(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccncc3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.
What is the InChIKey of 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one?
The InChIKey is SPCDNHHTIKXQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O4/c1-22-30(32(40)37(35(22)2)28-11-7-27(33)8-12-28)21-26(6-3-23-4-9-29(10-5-23)38(41)42)24-15-19-36(20-16-24)31(39)25-13-17-34-18-14-25/h4-5,7-14,17-18,24,26H,3,6,15-16,19-21H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one?
2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one has a molecular weight of 571.65 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1,5-dimethyl-4-[4-(4-nitrophenyl)-2-[1-(pyridine-4-carbonyl)piperidin-4-yl]butyl]pyrazol-3-one is sourced from PubChem (CID 167436449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).