2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile

C27H20N4O2 — CID 134347321

About 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile

2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile (PubChem CID 134347321) has the molecular formula C27H20N4O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile
• PubChem CID: 134347321
• Molecular Formula: C27H20N4O2
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.16
• IUPAC Name: 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile
• SMILES: COc1ccc(-c2c(CC#N)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
• InChI: InChI=1S/C27H20N4O2/c1-33-21-14-12-19(13-15-21)23-22(16-17-28)29-26-24(18-8-4-2-5-9-18)25(30-31(26)27(23)32)20-10-6-3-7-11-20/h2-15,30H,16H2,1H3
• InChIKey: HDGGCAVXDWJNFR-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile?

The IUPAC name of 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile (CID 134347321) is 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile.

What is the SMILES notation for 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile?

The canonical SMILES for 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile is COc1ccc(-c2c(CC#N)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.

What is the InChIKey of 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile?

The InChIKey is HDGGCAVXDWJNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O2/c1-33-21-14-12-19(13-15-21)23-22(16-17-28)29-26-24(18-8-4-2-5-9-18)25(30-31(26)27(23)32)20-10-6-3-7-11-20/h2-15,30H,16H2,1H3.

What are the key properties of 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile?

2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile has a molecular weight of 432.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 134347321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).