About fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one
fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one (PubChem CID 144880278) has the molecular formula C30H32F2N6O2
and a molecular weight of 546.62 g/mol. Its IUPAC name is fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one.
Molecular Properties
| Compound Name | fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one |
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| PubChem CID | 144880278 |
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| Molecular Formula | C30H32F2N6O2 |
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| Molecular Weight | 546.62 g/mol |
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| Exact Mass | 546.26 |
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| IUPAC Name | fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one |
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| SMILES | CF.CN1CCC(n2c(=O)n(C)c3ccccc32)CC1.O=Cc1cc(-c2ccncc2)n(-c2ccc(F)cc2)n1 |
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| InChI | InChI=1S/C15H10FN3O.C14H19N3O.CH3F/c16-12-1-3-14(4-2-12)19-15(9-13(10-20)18-19)11-5-7-17-8-6-11;1-15-9-7-11(8-10-15)17-13-6-4-3-5-12(13)16(2)14(17)18;1-2/h1-10H;3-6,11H,7-10H2,1-2H3;1H3 |
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| InChIKey | OUAYWXOMCKXYAT-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 77.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.62 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?
The IUPAC name of fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one (CID 144880278) is fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one.
What is the SMILES notation for fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?
The canonical SMILES for fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one is CF.CN1CCC(n2c(=O)n(C)c3ccccc32)CC1.O=Cc1cc(-c2ccncc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?
The InChIKey is OUAYWXOMCKXYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O.C14H19N3O.CH3F/c16-12-1-3-14(4-2-12)19-15(9-13(10-20)18-19)11-5-7-17-8-6-11;1-15-9-7-11(8-10-15)17-13-6-4-3-5-12(13)16(2)14(17)18;1-2/h1-10H;3-6,11H,7-10H2,1-2H3;1H3.
What are the key properties of fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one?
fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one has a molecular weight of 546.62 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbaldehyde;1-methyl-3-(1-methylpiperidin-4-yl)benzimidazol-2-one is sourced from PubChem (CID 144880278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).