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

C26H25N3O2 — CID 134807136

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

2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol (PubChem CID 134807136) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol.

Molecular Properties

• Compound Name: 2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
• PubChem CID: 134807136
• Molecular Formula: C26H25N3O2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.19
• IUPAC Name: 2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol
• SMILES: Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1ccccc1O)CCC2
• InChI: InChI=1S/C26H25N3O2/c1-19-25(22-13-6-8-15-24(22)31-21-11-3-2-4-12-21)26-28(16-9-17-29(26)27-19)18-20-10-5-7-14-23(20)30/h2-8,10-15,30H,9,16-18H2,1H3
• InChIKey: SIBRHYBEACEXNA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol (CID 134807136) is 2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol.

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

The canonical SMILES for 2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol is Cc1nn2c(c1-c1ccccc1Oc1ccccc1)N(Cc1ccccc1O)CCC2.

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

The InChIKey is SIBRHYBEACEXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-19-25(22-13-6-8-15-24(22)31-21-11-3-2-4-12-21)26-28(16-9-17-29(26)27-19)18-20-10-5-7-14-23(20)30/h2-8,10-15,30H,9,16-18H2,1H3.

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

2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol has a molecular weight of 411.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]phenol is sourced from PubChem (CID 134807136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).