2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C31H25N7O2 — CID 118032048

About 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032048) has the molecular formula C31H25N7O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032048
• Molecular Formula: C31H25N7O2
• Molecular Weight: 527.59 g/mol
• Exact Mass: 527.21
• IUPAC Name: 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(C#Cc3ccnn3C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C31H25N7O2/c1-20(34-30(39)27-21(2)35-37-18-8-16-32-29(27)37)26-19-23-10-7-9-22(13-14-24-15-17-33-36(24)3)28(23)31(40)38(26)25-11-5-4-6-12-25/h4-12,15-20H,1-3H3,(H,34,39)
• InChIKey: WCEZESAJBJLNSL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.59
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032048) is 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(C#Cc3ccnn3C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WCEZESAJBJLNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O2/c1-20(34-30(39)27-21(2)35-37-18-8-16-32-29(27)37)26-19-23-10-7-9-22(13-14-24-15-17-33-36(24)3)28(23)31(40)38(26)25-11-5-4-6-12-25/h4-12,15-20H,1-3H3,(H,34,39).

What are the key properties of 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[1-[8-[2-(2-methylpyrazol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).