3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole

C28H27FN2O3 — CID 11487950

IUPAC3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2)CCOCC1
InChIInChI=1S/C28H27FN2O3/c1-32-28(12-14-33-15-13-28)22-16-23(29)18-26(17-22)34-20-24-19-27(21-8-4-2-5-9-21)31(30-24)25-10-6-3-7-11-25/h2-11,16-19H,12-15,20H2,1H3
InChIKeyKJSXZRPNUTVPIS-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.91
Rot. Bonds7

About 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole

3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole (PubChem CID 11487950) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole
PubChem CID11487950
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2)CCOCC1
InChIInChI=1S/C28H27FN2O3/c1-32-28(12-14-33-15-13-28)22-16-23(29)18-26(17-22)34-20-24-19-27(21-8-4-2-5-9-21)31(30-24)25-10-6-3-7-11-25/h2-11,16-19H,12-15,20H2,1H3
InChIKeyKJSXZRPNUTVPIS-UHFFFAOYSA-N
XLogP5.91
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole?
The IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole (CID 11487950) is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole.
What is the SMILES notation for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole?
The canonical SMILES for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole is COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccccc4)n3)c2)CCOCC1.
What is the InChIKey of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole?
The InChIKey is KJSXZRPNUTVPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-32-28(12-14-33-15-13-28)22-16-23(29)18-26(17-22)34-20-24-19-27(21-8-4-2-5-9-21)31(30-24)25-10-6-3-7-11-25/h2-11,16-19H,12-15,20H2,1H3.
What are the key properties of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole?
3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole has a molecular weight of 458.53 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1,5-diphenylpyrazole is sourced from PubChem (CID 11487950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).