3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

C21H19N9 — CID 130339264

IUPAC3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C)(C#N)C4)c3)n2)cn1
InChIInChI=1S/C21H19N9/c1-20(14-23)12-21(13-20,4-5-22)30-10-16(8-26-30)19-18-3-6-24-29(18)11-17(27-19)15-7-25-28(2)9-15/h3,6-11H,4,12-13H2,1-2H3
InChIKeyCZKHQVFUAHAEDE-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.93
Rot. Bonds4

About 3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 130339264) has the molecular formula C21H19N9 and a molecular weight of 397.45 g/mol. Its IUPAC name is 3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID130339264
Molecular FormulaC21H19N9
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C)(C#N)C4)c3)n2)cn1
InChIInChI=1S/C21H19N9/c1-20(14-23)12-21(13-20,4-5-22)30-10-16(8-26-30)19-18-3-6-24-29(18)11-17(27-19)15-7-25-28(2)9-15/h3,6-11H,4,12-13H2,1-2H3
InChIKeyCZKHQVFUAHAEDE-UHFFFAOYSA-N
XLogP2.93
TPSA113.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-1-methyl-3-[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)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 130339264) is 3-(cyanomethyl)-1-methyl-3-[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)-1-methyl-3-[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)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C)(C#N)C4)c3)n2)cn1.
What is the InChIKey of 3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is CZKHQVFUAHAEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9/c1-20(14-23)12-21(13-20,4-5-22)30-10-16(8-26-30)19-18-3-6-24-29(18)11-17(27-19)15-7-25-28(2)9-15/h3,6-11H,4,12-13H2,1-2H3.
What are the key properties of 3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 397.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-1-methyl-3-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 130339264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).