N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

C23H22ClN5O2S — CID 20937496

IUPACN-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1cc2nc(SCC(=O)Nc3cccc(Cl)c3)n(CCc3ccccc3)c(=O)c2n1
InChIInChI=1S/C23H22ClN5O2S/c1-2-28-14-19-21(27-28)22(31)29(12-11-16-7-4-3-5-8-16)23(26-19)32-15-20(30)25-18-10-6-9-17(24)13-18/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,30)
InChIKeyJEKMCIQWQNULDB-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.24
Rot. Bonds8

About N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 20937496) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID20937496
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC NameN-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1cc2nc(SCC(=O)Nc3cccc(Cl)c3)n(CCc3ccccc3)c(=O)c2n1
InChIInChI=1S/C23H22ClN5O2S/c1-2-28-14-19-21(27-28)22(31)29(12-11-16-7-4-3-5-8-16)23(26-19)32-15-20(30)25-18-10-6-9-17(24)13-18/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,30)
InChIKeyJEKMCIQWQNULDB-UHFFFAOYSA-N
XLogP4.24
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 20937482
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459
N-(3-chlorophenyl)-2-[[5-methyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169039
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 20937378
2-(6-benzyl-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl)sulfanyl-N-(4-chlorophenyl)acetamide
CID 50789803
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 15988555
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 15988557
N-(3,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937382
N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 22424342
2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 53050283
N-(3-chloro-4-methylphenyl)-2-[1-ethyl-3-methyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 53050265

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (CID 20937496) is N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is CCn1cc2nc(SCC(=O)Nc3cccc(Cl)c3)n(CCc3ccccc3)c(=O)c2n1.
What is the InChIKey of N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is JEKMCIQWQNULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c1-2-28-14-19-21(27-28)22(31)29(12-11-16-7-4-3-5-8-16)23(26-19)32-15-20(30)25-18-10-6-9-17(24)13-18/h3-10,13-14H,2,11-12,15H2,1H3,(H,25,30).
What are the key properties of N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 467.98 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[2-ethyl-7-oxo-6-(2-phenylethyl)pyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 20937496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).