methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate

C16H13ClFN3O2 — CID 25247734

IUPACmethyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1c(Cl)c(C)nc2c1c(C)nn2-c1ccccc1F
InChIInChI=1S/C16H13ClFN3O2/c1-8-12-13(16(22)23-3)14(17)9(2)19-15(12)21(20-8)11-7-5-4-6-10(11)18/h4-7H,1-3H3
InChIKeyIEMTYTUKNRNUOM-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.62
Rot. Bonds2

About methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate

methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 25247734) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID25247734
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Namemethyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1c(Cl)c(C)nc2c1c(C)nn2-c1ccccc1F
InChIInChI=1S/C16H13ClFN3O2/c1-8-12-13(16(22)23-3)14(17)9(2)19-15(12)21(20-8)11-7-5-4-6-10(11)18/h4-7H,1-3H3
InChIKeyIEMTYTUKNRNUOM-UHFFFAOYSA-N
XLogP3.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 25247734) is methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate is COC(=O)c1c(Cl)c(C)nc2c1c(C)nn2-c1ccccc1F.
What is the InChIKey of methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is IEMTYTUKNRNUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-8-12-13(16(22)23-3)14(17)9(2)19-15(12)21(20-8)11-7-5-4-6-10(11)18/h4-7H,1-3H3.
What are the key properties of methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate?
methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 333.75 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-(2-fluorophenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 25247734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).