6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one

C22H21ClN4OS — CID 20937431

IUPAC6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCn1cc2nc(SCc3ccc(C)cc3)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIInChI=1S/C22H21ClN4OS/c1-3-26-13-19-20(25-26)21(28)27(12-16-8-10-18(23)11-9-16)22(24-19)29-14-17-6-4-15(2)5-7-17/h4-11,13H,3,12,14H2,1-2H3
InChIKeyMXRXLQBADVKDDZ-UHFFFAOYSA-N
MW424.96 g/mol
LogP4.92
Rot. Bonds6

About 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one

6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 20937431) has the molecular formula C22H21ClN4OS and a molecular weight of 424.96 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID20937431
Molecular FormulaC22H21ClN4OS
Molecular Weight424.96 g/mol
Exact Mass424.11
IUPAC Name6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
SMILESCCn1cc2nc(SCc3ccc(C)cc3)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIInChI=1S/C22H21ClN4OS/c1-3-26-13-19-20(25-26)21(28)27(12-16-8-10-18(23)11-9-16)22(24-19)29-14-17-6-4-15(2)5-7-17/h4-11,13H,3,12,14H2,1-2H3
InChIKeyMXRXLQBADVKDDZ-UHFFFAOYSA-N
XLogP4.92
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
CID 20937430
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937419
N-[(2-chlorophenyl)methyl]-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937376
N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937382
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 15988557
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20937381
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 15988555
3-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 51365745
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20937378
N-(2,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937456
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 987069
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one (CID 20937431) is 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one is CCn1cc2nc(SCc3ccc(C)cc3)n(Cc3ccc(Cl)cc3)c(=O)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is MXRXLQBADVKDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4OS/c1-3-26-13-19-20(25-26)21(28)27(12-16-8-10-18(23)11-9-16)22(24-19)29-14-17-6-4-15(2)5-7-17/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one?
6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 424.96 g/mol, XLogP of 4.92, 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]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 20937431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).