methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate

C15H14ClN3O2S — CID 17480178

IUPACmethyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc2c(Cl)c(C)nn2c2ccccc12
InChIInChI=1S/C15H14ClN3O2S/c1-9-13(16)14-17-15(22-8-7-12(20)21-2)10-5-3-4-6-11(10)19(14)18-9/h3-6H,7-8H2,1-2H3
InChIKeyGFKIFYXXWJATDF-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.50
Rot. Bonds4

About methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate

methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate (PubChem CID 17480178) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate
PubChem CID17480178
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Namemethyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc2c(Cl)c(C)nn2c2ccccc12
InChIInChI=1S/C15H14ClN3O2S/c1-9-13(16)14-17-15(22-8-7-12(20)21-2)10-5-3-4-6-11(10)19(14)18-9/h3-6H,7-8H2,1-2H3
InChIKeyGFKIFYXXWJATDF-UHFFFAOYSA-N
XLogP3.50
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate (CID 17480178) is methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate is COC(=O)CCSc1nc2c(Cl)c(C)nn2c2ccccc12.
What is the InChIKey of methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate?
The InChIKey is GFKIFYXXWJATDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-9-13(16)14-17-15(22-8-7-12(20)21-2)10-5-3-4-6-11(10)19(14)18-9/h3-6H,7-8H2,1-2H3.
What are the key properties of methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate?
methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate has a molecular weight of 335.82 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloro-2-methylpyrazolo[1,5-a]quinazolin-5-yl)sulfanylpropanoate is sourced from PubChem (CID 17480178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).