methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate

C16H15ClN4O2S — CID 18561832

IUPACmethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCCC(Sc1ncnc2c1cnn2-c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C16H15ClN4O2S/c1-3-13(16(22)23-2)24-15-12-8-20-21(14(12)18-9-19-15)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3
InChIKeyGZQLCSSMLRUMLC-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.51
Rot. Bonds5

About methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate

methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate (PubChem CID 18561832) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
PubChem CID18561832
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Namemethyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
SMILESCCC(Sc1ncnc2c1cnn2-c1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C16H15ClN4O2S/c1-3-13(16(22)23-2)24-15-12-8-20-21(14(12)18-9-19-15)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3
InChIKeyGZQLCSSMLRUMLC-UHFFFAOYSA-N
XLogP3.51
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199885
methyl (2R)-2-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylbutanoate
CID 7199695
ethyl (2S)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 7199818
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3786017
1-(4-chlorophenyl)-4-ethylsulfanylpyrazolo[5,4-d]pyrimidine
CID 7199843
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
CID 7199825
ethyl 4-[[2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetyl]amino]benzoate
CID 18561824
2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 2042918
ethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate
CID 18561904
N-(5-chloro-2-methylphenyl)-2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 3386268
methyl 2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 7199813
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The IUPAC name of methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate (CID 18561832) is methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The canonical SMILES for methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate is CCC(Sc1ncnc2c1cnn2-c1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
The InChIKey is GZQLCSSMLRUMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-3-13(16(22)23-2)24-15-12-8-20-21(14(12)18-9-19-15)11-6-4-10(17)5-7-11/h4-9,13H,3H2,1-2H3.
What are the key properties of methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate?
methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate has a molecular weight of 362.84 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 18561832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).