N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H25N5O3 — CID 129298591

About N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129298591) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129298591
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(CCC(C)(C)O)C2=O
• InChI: InChI=1S/C22H25N5O3/c1-4-14-10-16-15(13-26(21(16)29)9-6-22(2,3)30)11-18(14)25-20(28)17-12-24-27-8-5-7-23-19(17)27/h5,7-8,10-12,30H,4,6,9,13H2,1-3H3,(H,25,28)
• InChIKey: DXNCTVBZDFPQGU-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129298591) is N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCc1cc2c(cc1NC(=O)c1cnn3cccnc13)CN(CCC(C)(C)O)C2=O.

What is the InChIKey of N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DXNCTVBZDFPQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-4-14-10-16-15(13-26(21(16)29)9-6-22(2,3)30)11-18(14)25-20(28)17-12-24-27-8-5-7-23-19(17)27/h5,7-8,10-12,30H,4,6,9,13H2,1-3H3,(H,25,28).

What are the key properties of N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethyl-2-(3-hydroxy-3-methylbutyl)-1-oxo-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129298591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).