5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

C19H14ClFN4O2S — CID 4074385

IUPAC5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O
InChIInChI=1S/C19H14ClFN4O2S/c1-27-16-6-5-12(20)8-15(16)25-18(26)14-9-22-24-17(14)23-19(25)28-10-11-3-2-4-13(21)7-11/h2-9H,10H2,1H3,(H,22,24)
InChIKeyXHRRHQDMXSSUJS-UHFFFAOYSA-N
MW416.87 g/mol
LogP4.20
Rot. Bonds5

About 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one

5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 4074385) has the molecular formula C19H14ClFN4O2S and a molecular weight of 416.87 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID4074385
Molecular FormulaC19H14ClFN4O2S
Molecular Weight416.87 g/mol
Exact Mass416.05
IUPAC Name5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOc1ccc(Cl)cc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O
InChIInChI=1S/C19H14ClFN4O2S/c1-27-16-6-5-12(20)8-15(16)25-18(26)14-9-22-24-17(14)23-19(25)28-10-11-3-2-4-13(21)7-11/h2-9H,10H2,1H3,(H,22,24)
InChIKeyXHRRHQDMXSSUJS-UHFFFAOYSA-N
XLogP4.20
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 4074385) is 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is COc1ccc(Cl)cc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O.
What is the InChIKey of 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XHRRHQDMXSSUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O2S/c1-27-16-6-5-12(20)8-15(16)25-18(26)14-9-22-24-17(14)23-19(25)28-10-11-3-2-4-13(21)7-11/h2-9H,10H2,1H3,(H,22,24).
What are the key properties of 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one?
5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 416.87 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyphenyl)-6-[(3-fluorophenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 4074385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).