6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H12Cl2N4OS — CID 135883521

IUPAC6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2Cl)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12Cl2N4OS/c19-12-7-6-11(15(20)8-12)10-26-18-22-16-14(17(25)23-18)9-21-24(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,22,23,25)
InChIKeyLIKDETXCIMKIRH-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.71
Rot. Bonds4

About 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135883521) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135883521
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2Cl)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H12Cl2N4OS/c19-12-7-6-11(15(20)8-12)10-26-18-22-16-14(17(25)23-18)9-21-24(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,22,23,25)
InChIKeyLIKDETXCIMKIRH-UHFFFAOYSA-N
XLogP4.71
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135883521) is 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccc(Cl)cc2Cl)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LIKDETXCIMKIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c19-12-7-6-11(15(20)8-12)10-26-18-22-16-14(17(25)23-18)9-21-24(16)13-4-2-1-3-5-13/h1-9H,10H2,(H,22,23,25).
What are the key properties of 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 403.29 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135883521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).