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

C14H13ClN4O2S — CID 135890834

IUPAC1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOCCSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H13ClN4O2S/c1-21-5-6-22-14-17-12-11(13(20)18-14)8-16-19(12)10-4-2-3-9(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,17,18,20)
InChIKeyYPJHKDQVZKHYCO-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.50
Rot. Bonds5

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

1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135890834) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135890834
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOCCSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C14H13ClN4O2S/c1-21-5-6-22-14-17-12-11(13(20)18-14)8-16-19(12)10-4-2-3-9(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,17,18,20)
InChIKeyYPJHKDQVZKHYCO-UHFFFAOYSA-N
XLogP2.50
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-6-(3-hydroxypropylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174469
1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637477
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135873740
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 135873736
N-(5-chloro-2-methoxyphenyl)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637470
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1-(3-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174457
6-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135759789
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443
1-(3-chlorophenyl)-6-(3-oxobutan-2-ylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137174486
1-(3-chlorophenyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873733
2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135873735
N-[(2-chlorophenyl)methyl]-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637472

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135890834) is 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is COCCSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YPJHKDQVZKHYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-21-5-6-22-14-17-12-11(13(20)18-14)8-16-19(12)10-4-2-3-9(15)7-10/h2-4,7-8H,5-6H2,1H3,(H,17,18,20).
What are the key properties of 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 336.80 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-(2-methoxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135890834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).