5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C23H25N5O3 — CID 98061679

About 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98061679) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 98061679
• Molecular Formula: C23H25N5O3
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.20
• IUPAC Name: 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)CCN4Cc5ccccc5C4=O)C3)cc2n1
• InChI: InChI=1S/C23H25N5O3/c1-15-11-22(30)28-20(24-15)12-19(25-28)17-6-4-9-26(14-17)21(29)8-10-27-13-16-5-2-3-7-18(16)23(27)31/h2-3,5,7,11-12,17,25H,4,6,8-10,13-14H2,1H3/t17-/m0/s1
• InChIKey: SMBCOHMEINETJZ-KRWDZBQOSA-N
• XLogP: 2.08
• TPSA: 90.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98061679) is 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c([C@H]3CCCN(C(=O)CCN4Cc5ccccc5C4=O)C3)cc2n1.

What is the InChIKey of 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is SMBCOHMEINETJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-11-22(30)28-20(24-15)12-19(25-28)17-6-4-9-26(14-17)21(29)8-10-27-13-16-5-2-3-7-18(16)23(27)31/h2-3,5,7,11-12,17,25H,4,6,8-10,13-14H2,1H3/t17-/m0/s1.

What are the key properties of 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?

5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 419.49 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[(3S)-1-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98061679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).