[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate

C18H17ClFN3O4 — CID 129068993

IUPAC[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate
SMILESCC(C)(F)COc1ccc(Cl)cc1Cn1ncc2c(OC(=O)O)ccnc21
InChIInChI=1S/C18H17ClFN3O4/c1-18(2,20)10-26-14-4-3-12(19)7-11(14)9-23-16-13(8-22-23)15(5-6-21-16)27-17(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
InChIKeyZWTQUDVOPFKUMW-UHFFFAOYSA-N
MW393.80 g/mol
LogP4.32
Rot. Bonds6

About [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate

[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate (PubChem CID 129068993) has the molecular formula C18H17ClFN3O4 and a molecular weight of 393.80 g/mol. Its IUPAC name is [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate
PubChem CID129068993
Molecular FormulaC18H17ClFN3O4
Molecular Weight393.80 g/mol
Exact Mass393.09
IUPAC Name[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate
SMILESCC(C)(F)COc1ccc(Cl)cc1Cn1ncc2c(OC(=O)O)ccnc21
InChIInChI=1S/C18H17ClFN3O4/c1-18(2,20)10-26-14-4-3-12(19)7-11(14)9-23-16-13(8-22-23)15(5-6-21-16)27-17(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
InChIKeyZWTQUDVOPFKUMW-UHFFFAOYSA-N
XLogP4.32
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.80
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] 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-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate?
The IUPAC name of [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate (CID 129068993) is [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate?
The canonical SMILES for [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate is CC(C)(F)COc1ccc(Cl)cc1Cn1ncc2c(OC(=O)O)ccnc21.
What is the InChIKey of [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate?
The InChIKey is ZWTQUDVOPFKUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4/c1-18(2,20)10-26-14-4-3-12(19)7-11(14)9-23-16-13(8-22-23)15(5-6-21-16)27-17(24)25/h3-8H,9-10H2,1-2H3,(H,24,25).
What are the key properties of [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate?
[1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate has a molecular weight of 393.80 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-chloro-2-(2-fluoro-2-methylpropoxy)phenyl]methyl]pyrazolo[3,4-b]pyridin-4-yl] hydrogen carbonate is sourced from PubChem (CID 129068993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).