1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C19H19F2N3O2 — CID 55909766

IUPAC1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)OC(C)c1cc(F)ccc1F
InChIInChI=1S/C19H19F2N3O2/c1-10(2)24-18-13(9-22-24)7-15(11(3)23-18)19(25)26-12(4)16-8-14(20)5-6-17(16)21/h5-10,12H,1-4H3
InChIKeyXZOILJAGOGQREK-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.52
Rot. Bonds4

About 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 55909766) has the molecular formula C19H19F2N3O2 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID55909766
Molecular FormulaC19H19F2N3O2
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)OC(C)c1cc(F)ccc1F
InChIInChI=1S/C19H19F2N3O2/c1-10(2)24-18-13(9-22-24)7-15(11(3)23-18)19(25)26-12(4)16-8-14(20)5-6-17(16)21/h5-10,12H,1-4H3
InChIKeyXZOILJAGOGQREK-UHFFFAOYSA-N
XLogP4.52
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 55909766) is 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is Cc1nc2c(cnn2C(C)C)cc1C(=O)OC(C)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is XZOILJAGOGQREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2/c1-10(2)24-18-13(9-22-24)7-15(11(3)23-18)19(25)26-12(4)16-8-14(20)5-6-17(16)21/h5-10,12H,1-4H3.
What are the key properties of 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)ethyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 55909766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).