3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole

C28H26F2N2O3 — CID 11442938

IUPAC3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(F)cc4)n3)c2)CCOCC1
InChIInChI=1S/C28H26F2N2O3/c1-33-28(11-13-34-14-12-28)21-15-23(30)17-26(16-21)35-19-24-18-27(20-5-3-2-4-6-20)32(31-24)25-9-7-22(29)8-10-25/h2-10,15-18H,11-14,19H2,1H3
InChIKeyDQHZKUGKKUSQEY-UHFFFAOYSA-N
MW476.52 g/mol
LogP6.05
Rot. Bonds7

About 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole

3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole (PubChem CID 11442938) has the molecular formula C28H26F2N2O3 and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole
PubChem CID11442938
Molecular FormulaC28H26F2N2O3
Molecular Weight476.52 g/mol
Exact Mass476.19
IUPAC Name3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole
SMILESCOC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(F)cc4)n3)c2)CCOCC1
InChIInChI=1S/C28H26F2N2O3/c1-33-28(11-13-34-14-12-28)21-15-23(30)17-26(16-21)35-19-24-18-27(20-5-3-2-4-6-20)32(31-24)25-9-7-22(29)8-10-25/h2-10,15-18H,11-14,19H2,1H3
InChIKeyDQHZKUGKKUSQEY-UHFFFAOYSA-N
XLogP6.05
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 56.05
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-(4-fluorophenyl)-5-phenylpyrazole?
The IUPAC name of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole (CID 11442938) is 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole?
The canonical SMILES for 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole is COC1(c2cc(F)cc(OCc3cc(-c4ccccc4)n(-c4ccc(F)cc4)n3)c2)CCOCC1.
What is the InChIKey of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole?
The InChIKey is DQHZKUGKKUSQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O3/c1-33-28(11-13-34-14-12-28)21-15-23(30)17-26(16-21)35-19-24-18-27(20-5-3-2-4-6-20)32(31-24)25-9-7-22(29)8-10-25/h2-10,15-18H,11-14,19H2,1H3.
What are the key properties of 3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole?
3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(4-fluorophenyl)-5-phenylpyrazole has a molecular weight of 476.52 g/mol, XLogP of 6.05, 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-(4-fluorophenyl)-5-phenylpyrazole is sourced from PubChem (CID 11442938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).