3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole

C23H15F2N3O2 — CID 73051109

IUPAC3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole
SMILESCOc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(F)cc4)cc23)cc1F
InChIInChI=1S/C23H15F2N3O2/c1-29-22-9-3-15(13-19(22)25)23-18-12-14(2-8-20(18)27-30-23)21-10-11-26-28(21)17-6-4-16(24)5-7-17/h2-13H,1H3
InChIKeyBJXQBXXRAPLYQE-UHFFFAOYSA-N
MW403.39 g/mol
LogP5.63
Rot. Bonds4

About 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole

3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole (PubChem CID 73051109) has the molecular formula C23H15F2N3O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole
PubChem CID73051109
Molecular FormulaC23H15F2N3O2
Molecular Weight403.39 g/mol
Exact Mass403.11
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole
SMILESCOc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(F)cc4)cc23)cc1F
InChIInChI=1S/C23H15F2N3O2/c1-29-22-9-3-15(13-19(22)25)23-18-12-14(2-8-20(18)27-30-23)21-10-11-26-28(21)17-6-4-16(24)5-7-17/h2-13H,1H3
InChIKeyBJXQBXXRAPLYQE-UHFFFAOYSA-N
XLogP5.63
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.39
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole (CID 73051109) is 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole is COc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(F)cc4)cc23)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole?
The InChIKey is BJXQBXXRAPLYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N3O2/c1-29-22-9-3-15(13-19(22)25)23-18-12-14(2-8-20(18)27-30-23)21-10-11-26-28(21)17-6-4-16(24)5-7-17/h2-13H,1H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole?
3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole has a molecular weight of 403.39 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-fluorophenyl)pyrazol-3-yl]-2,1-benzoxazole is sourced from PubChem (CID 73051109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).