2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

C16H16ClN5O2S — CID 20937419

IUPAC2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1cc2nc(SCC(N)=O)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIInChI=1S/C16H16ClN5O2S/c1-2-21-8-12-14(20-21)15(24)22(16(19-12)25-9-13(18)23)7-10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H2,18,23)
InChIKeySAJYOFVFMQNKKI-UHFFFAOYSA-N
MW377.86 g/mol
LogP1.89
Rot. Bonds6

About 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide

2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 20937419) has the molecular formula C16H16ClN5O2S and a molecular weight of 377.86 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID20937419
Molecular FormulaC16H16ClN5O2S
Molecular Weight377.86 g/mol
Exact Mass377.07
IUPAC Name2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCCn1cc2nc(SCC(N)=O)n(Cc3ccc(Cl)cc3)c(=O)c2n1
InChIInChI=1S/C16H16ClN5O2S/c1-2-21-8-12-14(20-21)15(24)22(16(19-12)25-9-13(18)23)7-10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H2,18,23)
InChIKeySAJYOFVFMQNKKI-UHFFFAOYSA-N
XLogP1.89
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(4-methylphenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
CID 20937431
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
6-[(4-chlorophenyl)methyl]-2-ethyl-5-[(2-fluorophenyl)methylsulfanyl]pyrazolo[4,3-d]pyrimidin-7-one
CID 20937430
2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-phenylacetamide
CID 20937459
N-(3,5-dimethoxyphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 22424342
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-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20937381
N-(2,4-dimethylphenyl)-2-[2-ethyl-6-[(4-methoxyphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 20937456
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide (CID 20937419) is 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is CCn1cc2nc(SCC(N)=O)n(Cc3ccc(Cl)cc3)c(=O)c2n1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is SAJYOFVFMQNKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2S/c1-2-21-8-12-14(20-21)15(24)22(16(19-12)25-9-13(18)23)7-10-3-5-11(17)6-4-10/h3-6,8H,2,7,9H2,1H3,(H2,18,23).
What are the key properties of 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide?
2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 377.86 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methyl]-2-ethyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 20937419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).