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

C20H19N11O — CID 164804843

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

3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile (PubChem CID 164804843) has the molecular formula C20H19N11O and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile
• PubChem CID: 164804843
• Molecular Formula: C20H19N11O
• Molecular Weight: 429.45 g/mol
• Exact Mass: 429.18
• IUPAC Name: 3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile
• SMILES: Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CN(C#N)C4)nc3N)n2)c(CO)n1
• InChI: InChI=1S/C20H19N11O/c1-28-6-13(16(9-32)26-28)15-8-30-17(2-5-24-30)18(25-15)14-7-31(27-19(14)23)20(3-4-21)10-29(11-20)12-22/h2,5-8,32H,3,9-11H2,1H3,(H2,23,27)
• InChIKey: BQCFEJYKCGVRDG-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 162.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.45
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile (CID 164804843) is 3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile.

What is the SMILES notation for 3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile?

The canonical SMILES for 3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile is Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CN(C#N)C4)nc3N)n2)c(CO)n1.

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

The InChIKey is BQCFEJYKCGVRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N11O/c1-28-6-13(16(9-32)26-28)15-8-30-17(2-5-24-30)18(25-15)14-7-31(27-19(14)23)20(3-4-21)10-29(11-20)12-22/h2,5-8,32H,3,9-11H2,1H3,(H2,23,27).

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

3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile has a molecular weight of 429.45 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-[6-[3-(hydroxymethyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile is sourced from PubChem (CID 164804843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).