3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine

C23H25ClF3N3O3 — CID 69318100

IUPAC3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine
SMILESCC(C)Oc1nn(CCOCc2ccccc2)cc1CCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H25ClF3N3O3/c1-16(2)33-21-18(8-10-32-22-20(24)12-19(13-28-22)23(25,26)27)14-30(29-21)9-11-31-15-17-6-4-3-5-7-17/h3-7,12-14,16H,8-11,15H2,1-2H3
InChIKeyREBIXJIZECRINZ-UHFFFAOYSA-N
MW483.92 g/mol
LogP5.58
Rot. Bonds11

About 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine

3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine (PubChem CID 69318100) has the molecular formula C23H25ClF3N3O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine
PubChem CID69318100
Molecular FormulaC23H25ClF3N3O3
Molecular Weight483.92 g/mol
Exact Mass483.15
IUPAC Name3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine
SMILESCC(C)Oc1nn(CCOCc2ccccc2)cc1CCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H25ClF3N3O3/c1-16(2)33-21-18(8-10-32-22-20(24)12-19(13-28-22)23(25,26)27)14-30(29-21)9-11-31-15-17-6-4-3-5-7-17/h3-7,12-14,16H,8-11,15H2,1-2H3
InChIKeyREBIXJIZECRINZ-UHFFFAOYSA-N
XLogP5.58
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The IUPAC name of 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine (CID 69318100) is 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine is CC(C)Oc1nn(CCOCc2ccccc2)cc1CCOc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine?
The InChIKey is REBIXJIZECRINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3/c1-16(2)33-21-18(8-10-32-22-20(24)12-19(13-28-22)23(25,26)27)14-30(29-21)9-11-31-15-17-6-4-3-5-7-17/h3-7,12-14,16H,8-11,15H2,1-2H3.
What are the key properties of 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine?
3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine has a molecular weight of 483.92 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-[1-(2-phenylmethoxyethyl)-3-propan-2-yloxypyrazol-4-yl]ethoxy]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 69318100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).