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

C21H19N9O — CID 130339317

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

3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 130339317) has the molecular formula C21H19N9O and a molecular weight of 413.45 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
• PubChem CID: 130339317
• Molecular Formula: C21H19N9O
• Molecular Weight: 413.45 g/mol
• Exact Mass: 413.17
• IUPAC Name: 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
• SMILES: Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)c(CO)n1
• InChI: InChI=1S/C21H19N9O/c1-28-11-16(18(13-31)27-28)17-12-29-19(2-5-24-29)20(26-17)15-9-25-30(10-15)21(3-4-22)6-14(7-21)8-23/h2,5,9-12,14,31H,3,6-7,13H2,1H3
• InChIKey: PNXPVLXBFKTRBS-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 133.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.45
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?

The IUPAC name of 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 130339317) is 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-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-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?

The canonical SMILES for 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-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#N)C4)c3)n2)c(CO)n1.

What is the InChIKey of 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?

The InChIKey is PNXPVLXBFKTRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N9O/c1-28-11-16(18(13-31)27-28)17-12-29-19(2-5-24-29)20(26-17)15-9-25-30(10-15)21(3-4-22)6-14(7-21)8-23/h2,5,9-12,14,31H,3,6-7,13H2,1H3.

What are the key properties of 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?

3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 413.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyanomethyl)-3-[4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 130339317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).