1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C16H18N8O — CID 118456726

About 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118456726) has the molecular formula C16H18N8O and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 118456726
• Molecular Formula: C16H18N8O
• Molecular Weight: 338.38 g/mol
• Exact Mass: 338.16
• IUPAC Name: 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cn3ncnc3c(Nc3ccn(C)n3)n2)C1
• InChI: InChI=1S/C16H18N8O/c1-3-14(25)23-7-4-11(8-23)12-9-24-16(17-10-18-24)15(19-12)20-13-5-6-22(2)21-13/h3,5-6,9-11H,1,4,7-8H2,2H3,(H,19,20,21)
• InChIKey: FIPPLGISZKBGEC-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 93.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.38
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 118456726) is 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cn3ncnc3c(Nc3ccn(C)n3)n2)C1.

What is the InChIKey of 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is FIPPLGISZKBGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O/c1-3-14(25)23-7-4-11(8-23)12-9-24-16(17-10-18-24)15(19-12)20-13-5-6-22(2)21-13/h3,5-6,9-11H,1,4,7-8H2,2H3,(H,19,20,21).

What are the key properties of 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 338.38 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-[(1-methylpyrazol-3-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118456726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).