(4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C25H24N8O — CID 158715773

About (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 158715773) has the molecular formula C25H24N8O and a molecular weight of 452.52 g/mol. Its IUPAC name is (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 158715773
• Molecular Formula: C25H24N8O
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.21
• IUPAC Name: (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccccc3-n3cccn3)nc12
• InChI: InChI=1S/C25H24N8O/c1-16-18(12-24(34)29-16)11-19-15-28-33-23(30-20-7-8-20)13-22(31-25(19)33)26-14-17-5-2-3-6-21(17)32-10-4-9-27-32/h2-6,9-11,13,15,20,30H,1,7-8,12,14H2,(H,26,31)(H,29,34)/b18-11+
• InChIKey: JNSJVKVDFNNHFC-WOJGMQOQSA-N
• XLogP: 3.52
• TPSA: 101.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 158715773) is (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCc3ccccc3-n3cccn3)nc12.

What is the InChIKey of (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is JNSJVKVDFNNHFC-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H24N8O/c1-16-18(12-24(34)29-16)11-19-15-28-33-23(30-20-7-8-20)13-22(31-25(19)33)26-14-17-5-2-3-6-21(17)32-10-4-9-27-32/h2-6,9-11,13,15,20,30H,1,7-8,12,14H2,(H,26,31)(H,29,34)/b18-11+.

What are the key properties of (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 452.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[7-(cyclopropylamino)-5-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 158715773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).