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

C27H25N3O3 — CID 134805063

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

2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 134805063) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
• PubChem CID: 134805063
• Molecular Formula: C27H25N3O3
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.19
• IUPAC Name: 2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
• SMILES: Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)Cc1ccc(O)cc1)CCC2
• InChI: InChI=1S/C27H25N3O3/c1-19-26(23-10-5-6-11-24(23)33-22-8-3-2-4-9-22)27-29(16-7-17-30(27)28-19)25(32)18-20-12-14-21(31)15-13-20/h2-6,8-15,31H,7,16-18H2,1H3
• InChIKey: BZUNKSRTIRXIOW-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 67.59 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	439.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 134805063) is 2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.

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

The canonical SMILES for 2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(C(=O)Cc1ccc(O)cc1)CCC2.

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

The InChIKey is BZUNKSRTIRXIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-26(23-10-5-6-11-24(23)33-22-8-3-2-4-9-22)27-29(16-7-17-30(27)28-19)25(32)18-20-12-14-21(31)15-13-20/h2-6,8-15,31H,7,16-18H2,1H3.

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

2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 439.52 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hydroxyphenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 134805063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).