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

C20H17ClN4OS — CID 135521893

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc32)cc1C
InChIInChI=1S/C20H17ClN4OS/c1-12-3-8-16(9-13(12)2)25-18-17(10-22-25)19(26)24-20(23-18)27-11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3,(H,23,24,26)
InChIKeyIJNVFJFYZMIRLJ-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.67
Rot. Bonds4

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

6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135521893) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135521893
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc32)cc1C
InChIInChI=1S/C20H17ClN4OS/c1-12-3-8-16(9-13(12)2)25-18-17(10-22-25)19(26)24-20(23-18)27-11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3,(H,23,24,26)
InChIKeyIJNVFJFYZMIRLJ-UHFFFAOYSA-N
XLogP4.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135521893) is 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(-n2ncc3c(=O)[nH]c(SCc4ccc(Cl)cc4)nc32)cc1C.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IJNVFJFYZMIRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-12-3-8-16(9-13(12)2)25-18-17(10-22-25)19(26)24-20(23-18)27-11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3,(H,23,24,26).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.90 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135521893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).