3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine

C23H19F3N4O2 — CID 53466457

IUPAC3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine
SMILESCOc1cccnc1COc1ccc(-c2nn(CC(F)(F)F)cc2-c2ccncc2)cc1
InChIInChI=1S/C23H19F3N4O2/c1-31-21-3-2-10-28-20(21)14-32-18-6-4-17(5-7-18)22-19(16-8-11-27-12-9-16)13-30(29-22)15-23(24,25)26/h2-13H,14-15H2,1H3
InChIKeyRARHAHMFCRRNBY-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.16
Rot. Bonds7

About 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine

3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine (PubChem CID 53466457) has the molecular formula C23H19F3N4O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine
PubChem CID53466457
Molecular FormulaC23H19F3N4O2
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC Name3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine
SMILESCOc1cccnc1COc1ccc(-c2nn(CC(F)(F)F)cc2-c2ccncc2)cc1
InChIInChI=1S/C23H19F3N4O2/c1-31-21-3-2-10-28-20(21)14-32-18-6-4-17(5-7-18)22-19(16-8-11-27-12-9-16)13-30(29-22)15-23(24,25)26/h2-13H,14-15H2,1H3
InChIKeyRARHAHMFCRRNBY-UHFFFAOYSA-N
XLogP5.16
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine?
The IUPAC name of 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine (CID 53466457) is 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine.
What is the SMILES notation for 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine?
The canonical SMILES for 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine is COc1cccnc1COc1ccc(-c2nn(CC(F)(F)F)cc2-c2ccncc2)cc1.
What is the InChIKey of 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine?
The InChIKey is RARHAHMFCRRNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2/c1-31-21-3-2-10-28-20(21)14-32-18-6-4-17(5-7-18)22-19(16-8-11-27-12-9-16)13-30(29-22)15-23(24,25)26/h2-13H,14-15H2,1H3.
What are the key properties of 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine?
3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine has a molecular weight of 440.43 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[[4-[4-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]methyl]pyridine is sourced from PubChem (CID 53466457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).