About 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 155207446) has the molecular formula C22H22N10
and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.
Molecular Properties
| Compound Name | 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile |
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| PubChem CID | 155207446 |
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| Molecular Formula | C22H22N10 |
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| Molecular Weight | 426.49 g/mol |
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| Exact Mass | 426.20 |
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| IUPAC Name | 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile |
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| SMILES | CN(C)c1nn(C2(CC#N)CC(C#N)C2)cc1-c1nc(-c2cnn(C)c2)cn2nccc12 |
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| InChI | InChI=1S/C22H22N10/c1-29(2)21-17(13-32(28-21)22(5-6-23)8-15(9-22)10-24)20-19-4-7-25-31(19)14-18(27-20)16-11-26-30(3)12-16/h4,7,11-15H,5,8-9H2,1-3H3 |
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| InChIKey | QXRSSWDWVCPRRK-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 116.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 426.49 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 155207446) is 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is CN(C)c1nn(C2(CC#N)CC(C#N)C2)cc1-c1nc(-c2cnn(C)c2)cn2nccc12.
What is the InChIKey of 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is QXRSSWDWVCPRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N10/c1-29(2)21-17(13-32(28-21)22(5-6-23)8-15(9-22)10-24)20-19-4-7-25-31(19)14-18(27-20)16-11-26-30(3)12-16/h4,7,11-15H,5,8-9H2,1-3H3.
What are the key properties of 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 426.49 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[3-(dimethylamino)-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155207446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).