N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C32H27N7O2 — CID 118032012

About N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032012) has the molecular formula C32H27N7O2 and a molecular weight of 541.62 g/mol. Its IUPAC name is N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118032012
• Molecular Formula: C32H27N7O2
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(C#Cc3cnn(C)c3C)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C32H27N7O2/c1-20(35-31(40)28-21(2)36-38-17-9-16-33-30(28)38)27-18-24-11-8-10-23(14-15-25-19-34-37(4)22(25)3)29(24)32(41)39(27)26-12-6-5-7-13-26/h5-13,16-20H,1-4H3,(H,35,40)
• InChIKey: IGQKOCWBOMJIJG-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 99.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	4.27
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 N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032012) is N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(C#Cc3cnn(C)c3C)c2c(=O)n1-c1ccccc1.

What is the InChIKey of N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IGQKOCWBOMJIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7O2/c1-20(35-31(40)28-21(2)36-38-17-9-16-33-30(28)38)27-18-24-11-8-10-23(14-15-25-19-34-37(4)22(25)3)29(24)32(41)39(27)26-12-6-5-7-13-26/h5-13,16-20H,1-4H3,(H,35,40).

What are the key properties of N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 541.62 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[8-[2-(1,5-dimethylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).