About 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one
4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one (PubChem CID 174223211) has the molecular formula C23H22N6O3S
and a molecular weight of 462.54 g/mol. Its IUPAC name is 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one.
Molecular Properties
| Compound Name | 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one |
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| PubChem CID | 174223211 |
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| Molecular Formula | C23H22N6O3S |
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| Molecular Weight | 462.54 g/mol |
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| Exact Mass | 462.15 |
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| IUPAC Name | 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one |
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| SMILES | CC#CC(=O)N1CCC(n2nc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)n[nH]c(=O)c32)C1 |
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| InChI | InChI=1S/C23H22N6O3S/c1-4-5-17(30)28-7-6-14(11-28)29-20-18(22(24)25-26-23(20)31)19(27-29)16-10-13-8-12(2)9-15(32-3)21(13)33-16/h8-10,14H,6-7,11H2,1-3H3,(H2,24,25)(H,26,31) |
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| InChIKey | JLRPYADVMJEEDJ-UHFFFAOYSA-N |
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| XLogP | 2.70 |
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| TPSA | 119.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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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 | 462.54 |
| LogP ≤ 5 | 2.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one (CID 174223211) is 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one is CC#CC(=O)N1CCC(n2nc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)n[nH]c(=O)c32)C1.
What is the InChIKey of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is JLRPYADVMJEEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-4-5-17(30)28-7-6-14(11-28)29-20-18(22(24)25-26-23(20)31)19(27-29)16-10-13-8-12(2)9-15(32-3)21(13)33-16/h8-10,14H,6-7,11H2,1-3H3,(H2,24,25)(H,26,31).
What are the key properties of 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one?
4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 462.54 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-6H-pyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 174223211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).