6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid

C18H17F4N3O3 — CID 155386097

IUPAC6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCCn1ncc2ncc(-c3ccc(F)c(C)c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16FN3O.C2HF3O2/c1-11-7-12(3-4-14(11)17)13-8-16-15(18-9-13)10-19-20(16)5-6-21-2;3-2(4,5)1(6)7/h3-4,7-10H,5-6H2,1-2H3;(H,6,7)
InChIKeyJXBXQZQPNLQGLC-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.83
Rot. Bonds4

About 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid

6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155386097) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155386097
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCCn1ncc2ncc(-c3ccc(F)c(C)c3)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16FN3O.C2HF3O2/c1-11-7-12(3-4-14(11)17)13-8-16-15(18-9-13)10-19-20(16)5-6-21-2;3-2(4,5)1(6)7/h3-4,7-10H,5-6H2,1-2H3;(H,6,7)
InChIKeyJXBXQZQPNLQGLC-UHFFFAOYSA-N
XLogP3.83
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid (CID 155386097) is 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid is COCCn1ncc2ncc(-c3ccc(F)c(C)c3)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is JXBXQZQPNLQGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O.C2HF3O2/c1-11-7-12(3-4-14(11)17)13-8-16-15(18-9-13)10-19-20(16)5-6-21-2;3-2(4,5)1(6)7/h3-4,7-10H,5-6H2,1-2H3;(H,6,7).
What are the key properties of 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid?
6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 399.34 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methylphenyl)-1-(2-methoxyethyl)pyrazolo[4,5-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155386097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).