5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C21H18F2N4O2 — CID 24604170

IUPAC5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(Cc4ccccc4OC(F)F)cnc32)c1
InChIInChI=1S/C21H18F2N4O2/c1-13-7-14(2)9-16(8-13)27-19-17(10-25-27)20(28)26(12-24-19)11-15-5-3-4-6-18(15)29-21(22)23/h3-10,12,21H,11H2,1-2H3
InChIKeyZBJYMMHYVKFHJT-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.85
Rot. Bonds5

About 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 24604170) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID24604170
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(Cc4ccccc4OC(F)F)cnc32)c1
InChIInChI=1S/C21H18F2N4O2/c1-13-7-14(2)9-16(8-13)27-19-17(10-25-27)20(28)26(12-24-19)11-15-5-3-4-6-18(15)29-21(22)23/h3-10,12,21H,11H2,1-2H3
InChIKeyZBJYMMHYVKFHJT-UHFFFAOYSA-N
XLogP3.85
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-bromo-2-methoxyphenyl)methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 55397227
1-(4-methylphenyl)-5-(naphthalen-1-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7160449
5-[(2,4-dimethylphenyl)methyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 2047328
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 17479938
methyl 5-[[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]furan-2-carboxylate
CID 78812861
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenoxyphenyl)acetamide
CID 30693016
1-(3,5-dimethylphenyl)-5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 24668155
3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46691610
3-[[2-(difluoromethoxy)phenyl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 18279409
N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693387
5-(cyclohexylmethyl)-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 112772732
3-[3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propoxy]benzonitrile
CID 112828485

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 24604170) is 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(C)cc(-n2ncc3c(=O)n(Cc4ccccc4OC(F)F)cnc32)c1.
What is the InChIKey of 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZBJYMMHYVKFHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c1-13-7-14(2)9-16(8-13)27-19-17(10-25-27)20(28)26(12-24-19)11-15-5-3-4-6-18(15)29-21(22)23/h3-10,12,21H,11H2,1-2H3.
What are the key properties of 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)phenyl]methyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 24604170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).