3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile

C19H17N11 — CID 155195742

About 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile

3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile (PubChem CID 155195742) has the molecular formula C19H17N11 and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile
• PubChem CID: 155195742
• Molecular Formula: C19H17N11
• Molecular Weight: 399.42 g/mol
• Exact Mass: 399.17
• IUPAC Name: 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile
• SMILES: Cn1cc(-c2cn3ncnc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3N)n2)cn1
• InChI: InChI=1S/C19H17N11/c1-28-8-13(7-24-28)15-10-29-18(23-11-25-29)16(26-15)14-9-30(27-17(14)22)19(2-3-20)4-12(5-19)6-21/h7-12H,2,4-5H2,1H3,(H2,22,27)
• InChIKey: PHMVUDODWKWKIK-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 152.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.42
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile?

The IUPAC name of 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile (CID 155195742) is 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile?

The canonical SMILES for 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile is Cn1cc(-c2cn3ncnc3c(-c3cn(C4(CC#N)CC(C#N)C4)nc3N)n2)cn1.

What is the InChIKey of 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile?

The InChIKey is PHMVUDODWKWKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N11/c1-28-8-13(7-24-28)15-10-29-18(23-11-25-29)16(26-15)14-9-30(27-17(14)22)19(2-3-20)4-12(5-19)6-21/h7-12H,2,4-5H2,1H3,(H2,22,27).

What are the key properties of 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile?

3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile has a molecular weight of 399.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]pyrazol-1-yl]-3-(cyanomethyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 155195742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).