6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one

C21H20N4O2S — CID 164609136

IUPAC6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C21H20N4O2S/c1-14(15-8-7-11-17(12-15)27-3)28-21-23-19-18(13-22-24(19)2)20(26)25(21)16-9-5-4-6-10-16/h4-14H,1-3H3
InChIKeyDZRKMUUJUQIHKM-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.98
Rot. Bonds5

About 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one

6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 164609136) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID164609136
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1
InChIInChI=1S/C21H20N4O2S/c1-14(15-8-7-11-17(12-15)27-3)28-21-23-19-18(13-22-24(19)2)20(26)25(21)16-9-5-4-6-10-16/h4-14H,1-3H3
InChIKeyDZRKMUUJUQIHKM-UHFFFAOYSA-N
XLogP3.98
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
1-Methyl-5-phenyl-6-(1-phenylethoxy)pyrazolo[5,4-d]pyrimidin-4-one
CID 132259102
6-[1-(3-Hydroxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259116
6-[(3-Fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413694
6-[(3-Fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 139413705
5-(4-Methoxyphenyl)-6-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 750040
6-[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thio]-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1284154
5-amino-6-[(1,3-benzodioxol-5-ylmethyl)thio]-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1306372
5-(4-methoxyphenethyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 2033978
N-allyl-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}-N-phenylacetamide
CID 3236404
5-(3-methoxyphenyl)-6-methyl-1-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3236811
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[5-(2-methoxyphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]thio}acetamide
CID 3282713

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 164609136) is 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one is COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1.
What is the InChIKey of 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DZRKMUUJUQIHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-14(15-8-7-11-17(12-15)27-3)28-21-23-19-18(13-22-24(19)2)20(26)25(21)16-9-5-4-6-10-16/h4-14H,1-3H3.
What are the key properties of 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one?
6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 392.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-methoxyphenyl)ethylsulfanyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 164609136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).