2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

C29H29N3O3 — CID 134805838

About 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone

2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 134805838) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
• PubChem CID: 134805838
• Molecular Formula: C29H29N3O3
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.22
• IUPAC Name: 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
• SMILES: COc1cccc(CC(=O)N2CCCn3nc(C)c(-c4ccccc4OCc4ccccc4)c32)c1
• InChI: InChI=1S/C29H29N3O3/c1-21-28(25-14-6-7-15-26(25)35-20-22-10-4-3-5-11-22)29-31(16-9-17-32(29)30-21)27(33)19-23-12-8-13-24(18-23)34-2/h3-8,10-15,18H,9,16-17,19-20H2,1-2H3
• InChIKey: RKYYBCHKCMHJKR-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 56.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?

The IUPAC name of 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 134805838) is 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.

What is the SMILES notation for 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?

The canonical SMILES for 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is COc1cccc(CC(=O)N2CCCn3nc(C)c(-c4ccccc4OCc4ccccc4)c32)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?

The InChIKey is RKYYBCHKCMHJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-21-28(25-14-6-7-15-26(25)35-20-22-10-4-3-5-11-22)29-31(16-9-17-32(29)30-21)27(33)19-23-12-8-13-24(18-23)34-2/h3-8,10-15,18H,9,16-17,19-20H2,1-2H3.

What are the key properties of 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?

2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 467.57 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-1-[2-methyl-3-(2-phenylmethoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 134805838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).