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

C23H14F3N3O2 — CID 73051112

IUPAC5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole
SMILESCOc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(F)cc4F)cc23)cc1F
InChIInChI=1S/C23H14F3N3O2/c1-30-22-7-3-14(11-18(22)26)23-16-10-13(2-5-19(16)28-31-23)20-8-9-27-29(20)21-6-4-15(24)12-17(21)25/h2-12H,1H3
InChIKeyXQJVTHDRNLAVFW-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.77
Rot. Bonds4

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

5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole (PubChem CID 73051112) has the molecular formula C23H14F3N3O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole
PubChem CID73051112
Molecular FormulaC23H14F3N3O2
Molecular Weight421.38 g/mol
Exact Mass421.10
IUPAC Name5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole
SMILESCOc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(F)cc4F)cc23)cc1F
InChIInChI=1S/C23H14F3N3O2/c1-30-22-7-3-14(11-18(22)26)23-16-10-13(2-5-19(16)28-31-23)20-8-9-27-29(20)21-6-4-15(24)12-17(21)25/h2-12H,1H3
InChIKeyXQJVTHDRNLAVFW-UHFFFAOYSA-N
XLogP5.77
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole?
The IUPAC name of 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole (CID 73051112) is 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole.
What is the SMILES notation for 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole?
The canonical SMILES for 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole is COc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(F)cc4F)cc23)cc1F.
What is the InChIKey of 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole?
The InChIKey is XQJVTHDRNLAVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2/c1-30-22-7-3-14(11-18(22)26)23-16-10-13(2-5-19(16)28-31-23)20-8-9-27-29(20)21-6-4-15(24)12-17(21)25/h2-12H,1H3.
What are the key properties of 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole?
5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole has a molecular weight of 421.38 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4-difluorophenyl)pyrazol-3-yl]-3-(3-fluoro-4-methoxyphenyl)-2,1-benzoxazole is sourced from PubChem (CID 73051112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).