dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

C22H21ClN4O5S — CID 17272825

IUPACdimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C22H21ClN4O5S/c1-10-13(17(23)27(25-10)12-8-6-5-7-9-12)14-15(21(29)31-3)18(24)26-19(28)11(2)33-20(26)16(14)22(30)32-4/h5-9,11,14H,24H2,1-4H3
InChIKeyCGDVUAUVUSXFPS-UHFFFAOYSA-N
MW488.95 g/mol
LogP2.62
Rot. Bonds4

About dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 17272825) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID17272825
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Namedimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILESCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C22H21ClN4O5S/c1-10-13(17(23)27(25-10)12-8-6-5-7-9-12)14-15(21(29)31-3)18(24)26-19(28)11(2)33-20(26)16(14)22(30)32-4/h5-9,11,14H,24H2,1-4H3
InChIKeyCGDVUAUVUSXFPS-UHFFFAOYSA-N
XLogP2.62
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The IUPAC name of dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 17272825) is dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is COC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
The InChIKey is CGDVUAUVUSXFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5S/c1-10-13(17(23)27(25-10)12-8-6-5-7-9-12)14-15(21(29)31-3)18(24)26-19(28)11(2)33-20(26)16(14)22(30)32-4/h5-9,11,14H,24H2,1-4H3.
What are the key properties of dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?
dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 488.95 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-7-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 17272825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).