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

C27H24FN3O2 — CID 134806775

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

2-(3-fluorophenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 134806775) has the molecular formula C27H24FN3O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-fluorophenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone
• PubChem CID: 134806775
• Molecular Formula: C27H24FN3O2
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.19
• IUPAC Name: 2-(3-fluorophenyl)-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)Cc1cccc(F)c1)CCC2
• InChI: InChI=1S/C27H24FN3O2/c1-19-26(23-13-5-6-14-24(23)33-22-11-3-2-4-12-22)27-30(15-8-16-31(27)29-19)25(32)18-20-9-7-10-21(28)17-20/h2-7,9-14,17H,8,15-16,18H2,1H3
• InChIKey: VNWJVFVIQFCCQL-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(3-fluorophenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 134806775) is 2-(3-fluorophenyl)-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-(3-fluorophenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone?

The canonical SMILES for 2-(3-fluorophenyl)-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)Cc1cccc(F)c1)CCC2.

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

The InChIKey is VNWJVFVIQFCCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2/c1-19-26(23-13-5-6-14-24(23)33-22-11-3-2-4-12-22)27-30(15-8-16-31(27)29-19)25(32)18-20-9-7-10-21(28)17-20/h2-7,9-14,17H,8,15-16,18H2,1H3.

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

2-(3-fluorophenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 441.51 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluorophenyl)-1-[2-methyl-3-(2-phenoxyphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 134806775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).