1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H13ClN4O2S — CID 137174486

IUPAC1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)C(C)Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H13ClN4O2S/c1-8(21)9(2)23-15-18-13-12(14(22)19-15)7-17-20(13)11-5-3-4-10(16)6-11/h3-7,9H,1-2H3,(H,18,19,22)
InChIKeyYGAMWDFPZLNBSC-UHFFFAOYSA-N
MW348.82 g/mol
LogP2.83
Rot. Bonds4

About 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137174486) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137174486
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)C(C)Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C15H13ClN4O2S/c1-8(21)9(2)23-15-18-13-12(14(22)19-15)7-17-20(13)11-5-3-4-10(16)6-11/h3-7,9H,1-2H3,(H,18,19,22)
InChIKeyYGAMWDFPZLNBSC-UHFFFAOYSA-N
XLogP2.83
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide
CID 135870246
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 135941777
2-[[1-(3-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide;methyl 2-[[1-(3-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate;1-(3-methylphenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 159504478
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 135842976
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-propan-2-ylpropanamide
CID 137309590
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
1-(3-chlorophenyl)-6-(3-hydroxypropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174469
1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135890834
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174457
N-(methylcarbamoyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135623648
2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]-N-(1-phenylethyl)propanamide
CID 135930587

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137174486) is 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(=O)C(C)Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YGAMWDFPZLNBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c1-8(21)9(2)23-15-18-13-12(14(22)19-15)7-17-20(13)11-5-3-4-10(16)6-11/h3-7,9H,1-2H3,(H,18,19,22).
What are the key properties of 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 348.82 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137174486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).