2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

About 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118032022) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name	2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID	118032022
Molecular Formula	C25H21N7O2
Molecular Weight	451.49 g/mol
Exact Mass	451.18
IUPAC Name	2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)[nH]1
InChI	InChI=1S/C25H21N7O2/c1-15(28-24(33)21-16(2)30-32-11-5-10-26-23(21)32)20-12-19-7-4-6-18(22(19)25(34)29-20)9-8-17-13-27-31(3)14-17/h4-7,10-15H,1-3H3,(H,28,33)(H,29,34)
InChIKey	SGCFBWZJQSWEMJ-UHFFFAOYSA-N
XLogP	2.50
TPSA	109.97 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118032022) is 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn2cccnc2c1C(=O)NC(C)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)[nH]1.

What is the InChIKey of 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SGCFBWZJQSWEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-15(28-24(33)21-16(2)30-32-11-5-10-26-23(21)32)20-12-19-7-4-6-18(22(19)25(34)29-20)9-8-17-13-27-31(3)14-17/h4-7,10-15H,1-3H3,(H,28,33)(H,29,34).

What are the key properties of 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 451.49 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118032022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).