About 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 135241737) has the molecular formula C28H27N9O2S
and a molecular weight of 553.65 g/mol. Its IUPAC name is 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile |
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| PubChem CID | 135241737 |
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| Molecular Formula | C28H27N9O2S |
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| Molecular Weight | 553.65 g/mol |
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| Exact Mass | 553.20 |
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| IUPAC Name | 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile |
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| SMILES | Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(CCS(=O)(=O)c5ccccc5)CC4)nc3)n2)cn1 |
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| InChI | InChI=1S/C28H27N9O2S/c1-34-19-23(18-31-34)25-20-37-28(22(15-29)17-32-37)27(33-25)21-7-8-26(30-16-21)36-11-9-35(10-12-36)13-14-40(38,39)24-5-3-2-4-6-24/h2-8,16-20H,9-14H2,1H3 |
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| InChIKey | CVWVMBRSVXXVNM-UHFFFAOYSA-N |
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| XLogP | 2.66 |
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| TPSA | 125.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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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 | 553.65 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 135241737) is 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(CCS(=O)(=O)c5ccccc5)CC4)nc3)n2)cn1.
What is the InChIKey of 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is CVWVMBRSVXXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O2S/c1-34-19-23(18-31-34)25-20-37-28(22(15-29)17-32-37)27(33-25)21-7-8-26(30-16-21)36-11-9-35(10-12-36)13-14-40(38,39)24-5-3-2-4-6-24/h2-8,16-20H,9-14H2,1H3.
What are the key properties of 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?
4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 553.65 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 135241737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).