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

C16H10ClF4N3O2 — CID 69402285

IUPACmethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)cnc12
InChIInChI=1S/C16H10ClF4N3O2/c1-26-15(25)14-13-12(4-9(6-22-13)16(19,20)21)24(23-14)7-8-2-3-10(17)5-11(8)18/h2-6H,7H2,1H3
InChIKeyYTKTUSGJTJQUAC-UHFFFAOYSA-N
MW387.72 g/mol
LogP4.08
Rot. Bonds3

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

methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 69402285) has the molecular formula C16H10ClF4N3O2 and a molecular weight of 387.72 g/mol. Its IUPAC name is methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate
PubChem CID69402285
Molecular FormulaC16H10ClF4N3O2
Molecular Weight387.72 g/mol
Exact Mass387.04
IUPAC Namemethyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)cnc12
InChIInChI=1S/C16H10ClF4N3O2/c1-26-15(25)14-13-12(4-9(6-22-13)16(19,20)21)24(23-14)7-8-2-3-10(17)5-11(8)18/h2-6H,7H2,1H3
InChIKeyYTKTUSGJTJQUAC-UHFFFAOYSA-N
XLogP4.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate (CID 69402285) is methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate is COC(=O)c1nn(Cc2ccc(Cl)cc2F)c2cc(C(F)(F)F)cnc12.
What is the InChIKey of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate?
The InChIKey is YTKTUSGJTJQUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF4N3O2/c1-26-15(25)14-13-12(4-9(6-22-13)16(19,20)21)24(23-14)7-8-2-3-10(17)5-11(8)18/h2-6H,7H2,1H3.
What are the key properties of methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate?
methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 387.72 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)pyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 69402285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).