About (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine (PubChem CID 68750387) has the molecular formula C20H18ClFN4O6S
and a molecular weight of 496.90 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine.
Molecular Properties
| Compound Name | (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine |
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| PubChem CID | 68750387 |
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| Molecular Formula | C20H18ClFN4O6S |
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| Molecular Weight | 496.90 g/mol |
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| Exact Mass | 496.06 |
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| IUPAC Name | (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine |
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| SMILES | CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2cc(F)ccc2Cl)n1.O=C(O)/C=C/C(=O)O |
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| InChI | InChI=1S/C16H14ClFN4O2S.C4H4O4/c1-19-9-12-8-16(25(23,24)13-3-2-6-20-10-13)22(21-12)15-7-11(18)4-5-14(15)17;5-3(6)1-2-4(7)8/h2-8,10,19H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ |
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| InChIKey | HQVJOBKZXZLEBH-WLHGVMLRSA-N |
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| XLogP | 2.32 |
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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 | 33 |
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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 | 496.90 |
| LogP ≤ 5 | 2.32 |
| 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 (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine (CID 68750387) is (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine is CNCc1cc(S(=O)(=O)c2cccnc2)n(-c2cc(F)ccc2Cl)n1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
The InChIKey is HQVJOBKZXZLEBH-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S.C4H4O4/c1-19-9-12-8-16(25(23,24)13-3-2-6-20-10-13)22(21-12)15-7-11(18)4-5-14(15)17;5-3(6)1-2-4(7)8/h2-8,10,19H,9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine?
(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine has a molecular weight of 496.90 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 68750387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).