3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile

C19H16N10O2 — CID 164804858

About 3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile

3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile (PubChem CID 164804858) has the molecular formula C19H16N10O2 and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile
• PubChem CID: 164804858
• Molecular Formula: C19H16N10O2
• Molecular Weight: 416.41 g/mol
• Exact Mass: 416.15
• IUPAC Name: 3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile
• SMILES: N#CCC1(n2cc(-c3nc(-c4cc(CO)on4)cn4nccc34)c(N)n2)CN(C#N)C1
• InChI: InChI=1S/C19H16N10O2/c20-3-2-19(9-27(10-19)11-21)29-6-13(18(22)25-29)17-16-1-4-23-28(16)7-15(24-17)14-5-12(8-30)31-26-14/h1,4-7,30H,2,8-10H2,(H2,22,25)
• InChIKey: MSXYNJVUGQTHIJ-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 171.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.41
LogP ≤ 5	0.73
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-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile (CID 164804858) is 3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)-1,2-oxazol-3-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-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile is N#CCC1(n2cc(-c3nc(-c4cc(CO)on4)cn4nccc34)c(N)n2)CN(C#N)C1.

What is the InChIKey of 3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile?

The InChIKey is MSXYNJVUGQTHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N10O2/c20-3-2-19(9-27(10-19)11-21)29-6-13(18(22)25-29)17-16-1-4-23-28(16)7-15(24-17)14-5-12(8-30)31-26-14/h1,4-7,30H,2,8-10H2,(H2,22,25).

What are the key properties of 3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile?

3-[3-amino-4-[6-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile has a molecular weight of 416.41 g/mol, XLogP of 0.73, 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-[5-(hydroxymethyl)-1,2-oxazol-3-yl]pyrazolo[1,5-a]pyrazin-4-yl]pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carbonitrile is sourced from PubChem (CID 164804858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).