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

C24H18FN3O2 — CID 73051111

IUPAC3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole
SMILESCOc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(C)cc4)cc23)cc1F
InChIInChI=1S/C24H18FN3O2/c1-15-3-7-18(8-4-15)28-22(11-12-26-28)16-5-9-21-19(13-16)24(30-27-21)17-6-10-23(29-2)20(25)14-17/h3-14H,1-2H3
InChIKeyOCQYFESMVWQEAR-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.80
Rot. Bonds4

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

3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole (PubChem CID 73051111) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole
PubChem CID73051111
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole
SMILESCOc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(C)cc4)cc23)cc1F
InChIInChI=1S/C24H18FN3O2/c1-15-3-7-18(8-4-15)28-22(11-12-26-28)16-5-9-21-19(13-16)24(30-27-21)17-6-10-23(29-2)20(25)14-17/h3-14H,1-2H3
InChIKeyOCQYFESMVWQEAR-UHFFFAOYSA-N
XLogP5.80
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.80
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-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole (CID 73051111) is 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole is COc1ccc(-c2onc3ccc(-c4ccnn4-c4ccc(C)cc4)cc23)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole?
The InChIKey is OCQYFESMVWQEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-15-3-7-18(8-4-15)28-22(11-12-26-28)16-5-9-21-19(13-16)24(30-27-21)17-6-10-23(29-2)20(25)14-17/h3-14H,1-2H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole?
3-(3-fluoro-4-methoxyphenyl)-5-[2-(4-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole has a molecular weight of 399.43 g/mol, XLogP of 5.80, 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-methylphenyl)pyrazol-3-yl]-2,1-benzoxazole is sourced from PubChem (CID 73051111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).