6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one

C23H23ClN4OS — CID 53050402

IUPAC6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccc(Cl)cc3)c(=O)c21
InChIInChI=1S/C23H23ClN4OS/c1-4-28-21-20(16(3)26-28)25-23(30-14-18-7-5-6-15(2)12-18)27(22(21)29)13-17-8-10-19(24)11-9-17/h5-12H,4,13-14H2,1-3H3
InChIKeyBQOJAPGDRDYVKG-UHFFFAOYSA-N
MW438.98 g/mol
LogP5.22
Rot. Bonds6

About 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one

6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 53050402) has the molecular formula C23H23ClN4OS and a molecular weight of 438.98 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID53050402
Molecular FormulaC23H23ClN4OS
Molecular Weight438.98 g/mol
Exact Mass438.13
IUPAC Name6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccc(Cl)cc3)c(=O)c21
InChIInChI=1S/C23H23ClN4OS/c1-4-28-21-20(16(3)26-28)25-23(30-14-18-7-5-6-15(2)12-18)27(22(21)29)13-17-8-10-19(24)11-9-17/h5-12H,4,13-14H2,1-3H3
InChIKeyBQOJAPGDRDYVKG-UHFFFAOYSA-N
XLogP5.22
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.98
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one (CID 53050402) is 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one is CCn1nc(C)c2nc(SCc3cccc(C)c3)n(Cc3ccc(Cl)cc3)c(=O)c21.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is BQOJAPGDRDYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4OS/c1-4-28-21-20(16(3)26-28)25-23(30-14-18-7-5-6-15(2)12-18)27(22(21)29)13-17-8-10-19(24)11-9-17/h5-12H,4,13-14H2,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one?
6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 438.98 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-5-[(3-methylphenyl)methylsulfanyl]pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 53050402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).