6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine

C21H24F3N3O2 — CID 11327258

IUPAC6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine
SMILESCCC(CC)c1nn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc12
InChIInChI=1S/C21H24F3N3O2/c1-6-13(7-2)19-16-10-12(3)18(25-20(16)27(4)26-19)15-9-8-14(11-17(15)28-5)29-21(22,23)24/h8-11,13H,6-7H2,1-5H3
InChIKeyNSHMTIFFJMNCGC-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.75
Rot. Bonds6

About 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine

6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine (PubChem CID 11327258) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine
PubChem CID11327258
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine
SMILESCCC(CC)c1nn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc12
InChIInChI=1S/C21H24F3N3O2/c1-6-13(7-2)19-16-10-12(3)18(25-20(16)27(4)26-19)15-9-8-14(11-17(15)28-5)29-21(22,23)24/h8-11,13H,6-7H2,1-5H3
InChIKeyNSHMTIFFJMNCGC-UHFFFAOYSA-N
XLogP5.75
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine?
The IUPAC name of 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine (CID 11327258) is 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine?
The canonical SMILES for 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine is CCC(CC)c1nn(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc12.
What is the InChIKey of 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine?
The InChIKey is NSHMTIFFJMNCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-6-13(7-2)19-16-10-12(3)18(25-20(16)27(4)26-19)15-9-8-14(11-17(15)28-5)29-21(22,23)24/h8-11,13H,6-7H2,1-5H3.
What are the key properties of 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine?
6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine has a molecular weight of 407.44 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methoxy-4-(trifluoromethoxy)phenyl]-1,5-dimethyl-3-pentan-3-ylpyrazolo[5,4-b]pyridine is sourced from PubChem (CID 11327258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).