(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

C21H21N5O4S — CID 55477191

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)n1ncc2c(C(=O)OCc3cc(=O)n(C)c(=O)n3C)cc(-c3cccs3)nc21
InChIInChI=1S/C21H21N5O4S/c1-12(2)26-19-15(10-22-26)14(9-16(23-19)17-6-5-7-31-17)20(28)30-11-13-8-18(27)25(4)21(29)24(13)3/h5-10,12H,11H2,1-4H3
InChIKeyMVZFEXLBTJSZGQ-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.50
Rot. Bonds5

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 55477191) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID55477191
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)n1ncc2c(C(=O)OCc3cc(=O)n(C)c(=O)n3C)cc(-c3cccs3)nc21
InChIInChI=1S/C21H21N5O4S/c1-12(2)26-19-15(10-22-26)14(9-16(23-19)17-6-5-7-31-17)20(28)30-11-13-8-18(27)25(4)21(29)24(13)3/h5-10,12H,11H2,1-4H3
InChIKeyMVZFEXLBTJSZGQ-UHFFFAOYSA-N
XLogP2.50
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 26036240
N,N-dimethyl-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 46674063
3-[(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]butanoic acid
CID 119347907
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55476758
N-(2-hydroxyethyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 78832388
N-(1-amino-2-methylpropan-2-yl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 119521467
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 55476928
N-(2-acetylphenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 24581167
N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 60517379
N-(4-acetamidophenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 45492956
(4-aminopiperidin-1-yl)-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 119372936
1-propan-2-yl-N'-(1H-pyrrole-2-carbonyl)-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carbohydrazide
CID 78832578

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 55477191) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)n1ncc2c(C(=O)OCc3cc(=O)n(C)c(=O)n3C)cc(-c3cccs3)nc21.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is MVZFEXLBTJSZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12(2)26-19-15(10-22-26)14(9-16(23-19)17-6-5-7-31-17)20(28)30-11-13-8-18(27)25(4)21(29)24(13)3/h5-10,12H,11H2,1-4H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 439.50 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 55477191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).