(2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C20H19N5O2S — CID 55491145

IUPAC(2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)OCc3csc(Nc4ccccc4)n3)cnc21
InChIInChI=1S/C20H19N5O2S/c1-13(2)25-18-14(10-22-25)8-15(9-21-18)19(26)27-11-17-12-28-20(24-17)23-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3,(H,23,24)
InChIKeyFMERZJJZPSZVFF-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.57
Rot. Bonds6

About (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

(2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 55491145) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID55491145
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name(2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)OCc3csc(Nc4ccccc4)n3)cnc21
InChIInChI=1S/C20H19N5O2S/c1-13(2)25-18-14(10-22-25)8-15(9-21-18)19(26)27-11-17-12-28-20(24-17)23-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3,(H,23,24)
InChIKeyFMERZJJZPSZVFF-UHFFFAOYSA-N
XLogP4.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 55491145) is (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)n1ncc2cc(C(=O)OCc3csc(Nc4ccccc4)n3)cnc21.
What is the InChIKey of (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is FMERZJJZPSZVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13(2)25-18-14(10-22-25)8-15(9-21-18)19(26)27-11-17-12-28-20(24-17)23-16-6-4-3-5-7-16/h3-10,12-13H,11H2,1-2H3,(H,23,24).
What are the key properties of (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
(2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-1,3-thiazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 55491145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).