4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine

C20H22FN3O2 — CID 170931494

IUPAC4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine
SMILESCOc1ccn(-c2cc(COc3ccc(C(C)(C)C)c(F)c3)ccn2)n1
InChIInChI=1S/C20H22FN3O2/c1-20(2,3)16-6-5-15(12-17(16)21)26-13-14-7-9-22-18(11-14)24-10-8-19(23-24)25-4/h5-12H,13H2,1-4H3
InChIKeyPGCXOQMEQORSSW-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.29
Rot. Bonds5

About 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine

4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine (PubChem CID 170931494) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine.

Molecular Properties

Compound Name4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine
PubChem CID170931494
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine
SMILESCOc1ccn(-c2cc(COc3ccc(C(C)(C)C)c(F)c3)ccn2)n1
InChIInChI=1S/C20H22FN3O2/c1-20(2,3)16-6-5-15(12-17(16)21)26-13-14-7-9-22-18(11-14)24-10-8-19(23-24)25-4/h5-12H,13H2,1-4H3
InChIKeyPGCXOQMEQORSSW-UHFFFAOYSA-N
XLogP4.29
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine?
The IUPAC name of 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine (CID 170931494) is 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine.
What is the SMILES notation for 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine?
The canonical SMILES for 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine is COc1ccn(-c2cc(COc3ccc(C(C)(C)C)c(F)c3)ccn2)n1.
What is the InChIKey of 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine?
The InChIKey is PGCXOQMEQORSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-20(2,3)16-6-5-15(12-17(16)21)26-13-14-7-9-22-18(11-14)24-10-8-19(23-24)25-4/h5-12H,13H2,1-4H3.
What are the key properties of 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine?
4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine has a molecular weight of 355.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butyl-3-fluorophenoxy)methyl]-2-(3-methoxypyrazol-1-yl)pyridine is sourced from PubChem (CID 170931494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).