(3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C24H19N7O3S — CID 58315143

About (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315143) has the molecular formula C24H19N7O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• PubChem CID: 58315143
• Molecular Formula: C24H19N7O3S
• Molecular Weight: 485.53 g/mol
• Exact Mass: 485.13
• IUPAC Name: (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
• SMILES: Cc1cnc(C(=O)c2ccc(-c3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)s2)cn1
• InChI: InChI=1S/C24H19N7O3S/c1-12-9-26-17(11-25-12)22(33)19-5-4-18(35-19)16-8-20(28-15-2-3-15)31-23(29-16)14(10-27-31)6-13-7-21(32)30-24(13)34/h4-6,8-11,15,28H,2-3,7H2,1H3,(H,30,32,34)/b13-6+
• InChIKey: PUPRPFUFPZVIMH-AWNIVKPZSA-N
• XLogP: 2.79
• TPSA: 131.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.53
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
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-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58315143) is (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is Cc1cnc(C(=O)c2ccc(-c3cc(NC4CC4)n4ncc(/C=C5\CC(=O)NC5=O)c4n3)s2)cn1.

What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is PUPRPFUFPZVIMH-AWNIVKPZSA-N. The full InChI is InChI=1S/C24H19N7O3S/c1-12-9-26-17(11-25-12)22(33)19-5-4-18(35-19)16-8-20(28-15-2-3-15)31-23(29-16)14(10-27-31)6-13-7-21(32)30-24(13)34/h4-6,8-11,15,28H,2-3,7H2,1H3,(H,30,32,34)/b13-6+.

What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 485.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[7-(cyclopropylamino)-5-[5-(5-methylpyrazine-2-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).