diethyl 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

C24H25ClN4O5S — CID 17272808

IUPACdiethyl 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
SMILESCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C24H25ClN4O5S/c1-5-33-23(31)17-16(15-12(3)27-29(19(15)25)14-10-8-7-9-11-14)18(24(32)34-6-2)22-28(20(17)26)21(30)13(4)35-22/h7-11,13,16H,5-6,26H2,1-4H3
InChIKeyDHQTWHBPJUQTCE-UHFFFAOYSA-N
MW517.01 g/mol
LogP3.40
Rot. Bonds6

About diethyl 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

diethyl 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 17272808) has the molecular formula C24H25ClN4O5S and a molecular weight of 517.01 g/mol. Its IUPAC name is diethyl 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 Namediethyl 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 CID17272808
Molecular FormulaC24H25ClN4O5S
Molecular Weight517.01 g/mol
Exact Mass516.12
IUPAC Namediethyl 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
SMILESCCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C24H25ClN4O5S/c1-5-33-23(31)17-16(15-12(3)27-29(19(15)25)14-10-8-7-9-11-14)18(24(32)34-6-2)22-28(20(17)26)21(30)13(4)35-22/h7-11,13,16H,5-6,26H2,1-4H3
InChIKeyDHQTWHBPJUQTCE-UHFFFAOYSA-N
XLogP3.40
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.01
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze diethyl 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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Related Compounds

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
diethyl 5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2968682
8-O-ethyl 6-O-methyl (2R,7R)-5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 41177752
6-O-ethyl 8-O-methyl 5-amino-7-(2-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4714330
8-O-ethyl 6-O-methyl (2S,7R)-5-amino-7-(4-chlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 40624125
diethyl (2R,7S)-5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 41177720
8-O-ethyl 6-O-methyl 5-amino-7-(3-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 17272840
ethyl (4R)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112613
dimethyl (2R,7R)-5-amino-2-methyl-3-oxo-7-phenyl-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 7266627
diethyl (2S,7S)-5-amino-2-methyl-7-(3-nitrophenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 2224098
6-O-butyl 8-O-ethyl 5-amino-7-(2,4-dichlorophenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 4676446
6-O-butyl 8-O-ethyl 5-amino-7-(4-methoxyphenyl)-2-methyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 5169230

Frequently Asked Questions

What is the IUPAC name of diethyl 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 diethyl 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 17272808) is diethyl 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 diethyl 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 diethyl 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 CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OCC)C1c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of diethyl 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 DHQTWHBPJUQTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O5S/c1-5-33-23(31)17-16(15-12(3)27-29(19(15)25)14-10-8-7-9-11-14)18(24(32)34-6-2)22-28(20(17)26)21(30)13(4)35-22/h7-11,13,16H,5-6,26H2,1-4H3.
What are the key properties of diethyl 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?
diethyl 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 517.01 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 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 17272808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).