1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H16N4O2S — CID 135464775

IUPAC1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)c4ccccc4)nc32)cc1
InChIInChI=1S/C20H16N4O2S/c1-13-7-9-15(10-8-13)24-18-16(11-21-24)19(26)23-20(22-18)27-12-17(25)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,23,26)
InChIKeyLQPSWOHMSSVRMG-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.39
Rot. Bonds5

About 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135464775) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135464775
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)c4ccccc4)nc32)cc1
InChIInChI=1S/C20H16N4O2S/c1-13-7-9-15(10-8-13)24-18-16(11-21-24)19(26)23-20(22-18)27-12-17(25)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,23,26)
InChIKeyLQPSWOHMSSVRMG-UHFFFAOYSA-N
XLogP3.39
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638
6-(3,3-dimethyl-2-oxobutyl)sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135813345
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
1-(4-methylphenyl)-6-propylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135418830
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
1-(4-methylphenyl)-6-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135412427
6-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135623575
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135903915
2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
CID 135473768
1-(4-fluorophenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135423587
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174457

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135464775) is 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(-n2ncc3c(=O)[nH]c(SCC(=O)c4ccccc4)nc32)cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LQPSWOHMSSVRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-13-7-9-15(10-8-13)24-18-16(11-21-24)19(26)23-20(22-18)27-12-17(25)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,22,23,26).
What are the key properties of 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 376.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-phenacylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135464775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).