5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C26H19FN4O3 — CID 20853973

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)n(-c4ccc5c(c4)OCCO5)c(-c4cccc(F)c4)nc32)cc1
InChIInChI=1S/C26H19FN4O3/c1-16-5-7-19(8-6-16)31-25-21(15-28-31)26(32)30(24(29-25)17-3-2-4-18(27)13-17)20-9-10-22-23(14-20)34-12-11-33-22/h2-10,13-15H,11-12H2,1H3
InChIKeyYNWRQKLWUIKHQK-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.46
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 20853973) has the molecular formula C26H19FN4O3 and a molecular weight of 454.46 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID20853973
Molecular FormulaC26H19FN4O3
Molecular Weight454.46 g/mol
Exact Mass454.14
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)n(-c4ccc5c(c4)OCCO5)c(-c4cccc(F)c4)nc32)cc1
InChIInChI=1S/C26H19FN4O3/c1-16-5-7-19(8-6-16)31-25-21(15-28-31)26(32)30(24(29-25)17-3-2-4-18(27)13-17)20-9-10-22-23(14-20)34-12-11-33-22/h2-10,13-15H,11-12H2,1H3
InChIKeyYNWRQKLWUIKHQK-UHFFFAOYSA-N
XLogP4.46
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3-fluorophenyl)-5-(4-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990659
5-(3-methoxyphenyl)-6-methyl-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3236811
5-(4-methoxyphenyl)-6-methyl-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 16194421
6-(3-Fluorophenyl)-5-(3-methoxyphenyl)-1-(4-methylphenyl)-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 15990656
1-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3236186
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-methoxyphenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]acetamide
CID 1433693
5-(4-Ethoxyphenyl)-6-(4-methylphenyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 15991090
1-[4-(Cyanomethyl)-1-(3,4-dimethoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537065
5-[2-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 1433607
N-(3,4-dimethoxyphenyl)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133778
1-(3,4-Dimethylphenyl)-5-(3-methoxyphenyl)-6-methyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-4-one
CID 15990637
6-(2-fluorophenyl)-5-(3-methoxyphenyl)-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 15990654

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 20853973) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(-n2ncc3c(=O)n(-c4ccc5c(c4)OCCO5)c(-c4cccc(F)c4)nc32)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YNWRQKLWUIKHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O3/c1-16-5-7-19(8-6-16)31-25-21(15-28-31)26(32)30(24(29-25)17-3-2-4-18(27)13-17)20-9-10-22-23(14-20)34-12-11-33-22/h2-10,13-15H,11-12H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 454.46 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-fluorophenyl)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 20853973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).