3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate

C21H25N3O2S — CID 86881288

IUPAC3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCCCc2cnc3c(C)c(C)nn3c2)cc1
InChIInChI=1S/C21H25N3O2S/c1-15-6-8-19(9-7-15)27-12-10-20(25)26-11-4-5-18-13-22-21-16(2)17(3)23-24(21)14-18/h6-9,13-14H,4-5,10-12H2,1-3H3
InChIKeyOQHJAYSEMVLWOL-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.31
Rot. Bonds8

About 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate

3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 86881288) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID86881288
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCCCc2cnc3c(C)c(C)nn3c2)cc1
InChIInChI=1S/C21H25N3O2S/c1-15-6-8-19(9-7-15)27-12-10-20(25)26-11-4-5-18-13-22-21-16(2)17(3)23-24(21)14-18/h6-9,13-14H,4-5,10-12H2,1-3H3
InChIKeyOQHJAYSEMVLWOL-UHFFFAOYSA-N
XLogP4.31
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 3-(4-methylphenyl)sulfanylpropanoate
CID 10824720
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
ethyl 4-(4-methylphenyl)sulfanylbutanoate
CID 13142857
cyclopropylmethyl 3-(4-methylphenyl)sulfanylpropanoate
CID 86888713
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate
CID 144937728
ethyl 3-[4-(aminomethyl)phenyl]sulfanylpropanoate
CID 69208955
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855932
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2377635
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate (CID 86881288) is 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCCCc2cnc3c(C)c(C)nn3c2)cc1.
What is the InChIKey of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is OQHJAYSEMVLWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-15-6-8-19(9-7-15)27-12-10-20(25)26-11-4-5-18-13-22-21-16(2)17(3)23-24(21)14-18/h6-9,13-14H,4-5,10-12H2,1-3H3.
What are the key properties of 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate?
3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 383.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 86881288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).