About but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine (PubChem CID 68798950) has the molecular formula C22H23FN4O6S
and a molecular weight of 490.51 g/mol. Its IUPAC name is but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine.
Molecular Properties
| Compound Name | but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine |
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| PubChem CID | 68798950 |
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| Molecular Formula | C22H23FN4O6S |
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| Molecular Weight | 490.51 g/mol |
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| Exact Mass | 490.13 |
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| IUPAC Name | but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine |
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| SMILES | CNCc1cc(S(=O)(=O)c2ccc(C)nc2)n(-c2cccc(C)c2F)n1.O=C(O)C=CC(=O)O |
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| InChI | InChI=1S/C18H19FN4O2S.C4H4O4/c1-12-5-4-6-16(18(12)19)23-17(9-14(22-23)10-20-3)26(24,25)15-8-7-13(2)21-11-15;5-3(6)1-2-4(7)8/h4-9,11,20H,10H2,1-3H3;1-2H,(H,5,6)(H,7,8) |
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| InChIKey | FIHAHQSVSAEQBP-UHFFFAOYSA-N |
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| XLogP | 2.29 |
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| TPSA | 151.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 490.51 |
| LogP ≤ 5 | 2.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine (CID 68798950) is but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)c2ccc(C)nc2)n(-c2cccc(C)c2F)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is FIHAHQSVSAEQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S.C4H4O4/c1-12-5-4-6-16(18(12)19)23-17(9-14(22-23)10-20-3)26(24,25)15-8-7-13(2)21-11-15;5-3(6)1-2-4(7)8/h4-9,11,20H,10H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine?
but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 490.51 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[1-(2-fluoro-3-methylphenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 68798950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).