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

C27H21N3O3 — CID 171133939

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 171133939) has the molecular formula C27H21N3O3 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 171133939
• Molecular Formula: C27H21N3O3
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.16
• IUPAC Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: Cc1[nH]n2c(=O)cc(-c3ccc(-c4ccccc4)cc3)nc2c1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H21N3O3/c1-17-26(21-11-12-23-24(15-21)33-14-13-32-23)27-28-22(16-25(31)30(27)29-17)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,15-16,29H,13-14H2,1H3
• InChIKey: MLOHUICACQCNNZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 171133939) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

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

The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(-c3ccc(-c4ccccc4)cc3)nc2c1-c1ccc2c(c1)OCCO2.

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

The InChIKey is MLOHUICACQCNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3/c1-17-26(21-11-12-23-24(15-21)33-14-13-32-23)27-28-22(16-25(31)30(27)29-17)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,15-16,29H,13-14H2,1H3.

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 435.48 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-(4-phenylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 171133939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).