1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate

C16H13F2N3O4 — CID 175010058

IUPAC1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate
SMILESCc1[nH]nc2[nH]c(-c3c(F)cccc3F)c(C(C)OC(=O)O)c(=O)c12
InChIInChI=1S/C16H13F2N3O4/c1-6-10-14(22)11(7(2)25-16(23)24)13(19-15(10)21-20-6)12-8(17)4-3-5-9(12)18/h3-5,7H,1-2H3,(H,23,24)(H2,19,20,21,22)
InChIKeyRGAXRUIYRPEEFX-UHFFFAOYSA-N
MW349.29 g/mol
LogP3.26
Rot. Bonds3

About 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate

1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate (PubChem CID 175010058) has the molecular formula C16H13F2N3O4 and a molecular weight of 349.29 g/mol. Its IUPAC name is 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate.

Molecular Properties

Compound Name1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate
PubChem CID175010058
Molecular FormulaC16H13F2N3O4
Molecular Weight349.29 g/mol
Exact Mass349.09
IUPAC Name1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate
SMILESCc1[nH]nc2[nH]c(-c3c(F)cccc3F)c(C(C)OC(=O)O)c(=O)c12
InChIInChI=1S/C16H13F2N3O4/c1-6-10-14(22)11(7(2)25-16(23)24)13(19-15(10)21-20-6)12-8(17)4-3-5-9(12)18/h3-5,7H,1-2H3,(H,23,24)(H2,19,20,21,22)
InChIKeyRGAXRUIYRPEEFX-UHFFFAOYSA-N
XLogP3.26
TPSA108.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.29
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate?
The IUPAC name of 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate (CID 175010058) is 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate.
What is the SMILES notation for 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate?
The canonical SMILES for 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate is Cc1[nH]nc2[nH]c(-c3c(F)cccc3F)c(C(C)OC(=O)O)c(=O)c12.
What is the InChIKey of 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate?
The InChIKey is RGAXRUIYRPEEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O4/c1-6-10-14(22)11(7(2)25-16(23)24)13(19-15(10)21-20-6)12-8(17)4-3-5-9(12)18/h3-5,7H,1-2H3,(H,23,24)(H2,19,20,21,22).
What are the key properties of 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate?
1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate has a molecular weight of 349.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-difluorophenyl)-3-methyl-4-oxo-2,7-dihydropyrazolo[3,4-b]pyridin-5-yl]ethyl hydrogen carbonate is sourced from PubChem (CID 175010058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).