2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H13ClN6O2S — CID 7199916

IUPAC2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)no1
InChIInChI=1S/C17H13ClN6O2S/c1-10-5-14(23-26-10)22-15(25)8-27-17-13-7-21-24(16(13)19-9-20-17)12-4-2-3-11(18)6-12/h2-7,9H,8H2,1H3,(H,22,23,25)
InChIKeyJKJULAMRVZMLOW-UHFFFAOYSA-N
MW400.85 g/mol
LogP3.50
Rot. Bonds5

About 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 7199916) has the molecular formula C17H13ClN6O2S and a molecular weight of 400.85 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID7199916
Molecular FormulaC17H13ClN6O2S
Molecular Weight400.85 g/mol
Exact Mass400.05
IUPAC Name2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)no1
InChIInChI=1S/C17H13ClN6O2S/c1-10-5-14(23-26-10)22-15(25)8-27-17-13-7-21-24(16(13)19-9-20-17)12-4-2-3-11(18)6-12/h2-7,9H,8H2,1H3,(H,22,23,25)
InChIKeyJKJULAMRVZMLOW-UHFFFAOYSA-N
XLogP3.50
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 7199916) is 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)no1.
What is the InChIKey of 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is JKJULAMRVZMLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S/c1-10-5-14(23-26-10)22-15(25)8-27-17-13-7-21-24(16(13)19-9-20-17)12-4-2-3-11(18)6-12/h2-7,9H,8H2,1H3,(H,22,23,25).
What are the key properties of 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 400.85 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 7199916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).