(3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C18H19N9O2 — CID 58314851

About (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314851) has the molecular formula C18H19N9O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58314851
• Molecular Formula: C18H19N9O2
• Molecular Weight: 393.41 g/mol
• Exact Mass: 393.17
• IUPAC Name: (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: Cn1cc(CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cn1
• InChI: InChI=1S/C18H19N9O2/c1-26-9-10(7-20-26)6-19-17-24-15-12(4-11-5-14(28)23-16(11)29)8-21-27(15)18(25-17)22-13-2-3-13/h4,7-9,13H,2-3,5-6H2,1H3,(H,23,28,29)(H2,19,22,24,25)/b11-4+
• InChIKey: CRQRUFRLGFECGC-NYYWCZLTSA-N
• XLogP: 0.47
• TPSA: 131.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.41
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314851) is (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is Cn1cc(CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cn1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is CRQRUFRLGFECGC-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H19N9O2/c1-26-9-10(7-20-26)6-19-17-24-15-12(4-11-5-14(28)23-16(11)29)8-21-27(15)18(25-17)22-13-2-3-13/h4,7-9,13H,2-3,5-6H2,1H3,(H,23,28,29)(H2,19,22,24,25)/b11-4+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 393.41 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).