5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C28H22N4O2 — CID 134347332

About 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134347332) has the molecular formula C28H22N4O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 134347332
• Molecular Formula: C28H22N4O2
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.17
• IUPAC Name: 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1nc2c(C3=CC(=O)CCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
• InChI: InChI=1S/C28H22N4O2/c1-17-24(21-12-13-23-19(15-21)10-6-14-29-23)28(34)32-27(30-17)25(20-9-5-11-22(33)16-20)26(31-32)18-7-3-2-4-8-18/h2-4,6-8,10,12-16,31H,5,9,11H2,1H3
• InChIKey: IPIIHAUSLQKGHW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134347332) is 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(C3=CC(=O)CCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1.

What is the InChIKey of 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is IPIIHAUSLQKGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2/c1-17-24(21-12-13-23-19(15-21)10-6-14-29-23)28(34)32-27(30-17)25(20-9-5-11-22(33)16-20)26(31-32)18-7-3-2-4-8-18/h2-4,6-8,10,12-16,31H,5,9,11H2,1H3.

What are the key properties of 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 446.51 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-(3-oxocyclohexen-1-yl)-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134347332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).