6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one

C19H12N4O3S — CID 8539502

IUPAC6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
SMILESCc1cccc(-n2ncc3c(Oc4ccc5sc(=O)oc5c4)ncnc32)c1
InChIInChI=1S/C19H12N4O3S/c1-11-3-2-4-12(7-11)23-17-14(9-22-23)18(21-10-20-17)25-13-5-6-16-15(8-13)26-19(24)27-16/h2-10H,1H3
InChIKeyHHLUVFGNIKAYOK-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.08
Rot. Bonds3

About 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one

6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one (PubChem CID 8539502) has the molecular formula C19H12N4O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
PubChem CID8539502
Molecular FormulaC19H12N4O3S
Molecular Weight376.40 g/mol
Exact Mass376.06
IUPAC Name6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
SMILESCc1cccc(-n2ncc3c(Oc4ccc5sc(=O)oc5c4)ncnc32)c1
InChIInChI=1S/C19H12N4O3S/c1-11-3-2-4-12(7-11)23-17-14(9-22-23)18(21-10-20-17)25-13-5-6-16-15(8-13)26-19(24)27-16/h2-10H,1H3
InChIKeyHHLUVFGNIKAYOK-UHFFFAOYSA-N
XLogP4.08
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one
CID 8540058
4-(2-methoxy-4-methylphenoxy)-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539459
4-methyl-7-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxychromen-2-one
CID 8539687
4-(4-methylphenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539532
4-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidine
CID 8540129
4-(4-fluorophenoxy)-1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 8539514
1-(3-chloro-4-methylphenyl)-4-[3-(trifluoromethyl)phenoxy]pyrazolo[5,4-d]pyrimidine
CID 8540644
1-phenyl-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8539191
1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
CID 7205668
4-(4-nitrophenoxy)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 167971445
1-(2,4-dimethylphenyl)-4-(4-propan-2-ylphenoxy)pyrazolo[5,4-d]pyrimidine
CID 8540480
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-methoxyphenyl]ethanone
CID 7205666

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one?
The IUPAC name of 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one (CID 8539502) is 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one is Cc1cccc(-n2ncc3c(Oc4ccc5sc(=O)oc5c4)ncnc32)c1.
What is the InChIKey of 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one?
The InChIKey is HHLUVFGNIKAYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3S/c1-11-3-2-4-12(7-11)23-17-14(9-22-23)18(21-10-20-17)25-13-5-6-16-15(8-13)26-19(24)27-16/h2-10H,1H3.
What are the key properties of 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one?
6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one has a molecular weight of 376.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 8539502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).