2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole

C17H10F3N3O — CID 3599038

IUPAC2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1cccc(-c2[nH]ncc2-c2nc3ccccc3o2)c1
InChIInChI=1S/C17H10F3N3O/c18-17(19,20)11-5-3-4-10(8-11)15-12(9-21-23-15)16-22-13-6-1-2-7-14(13)24-16/h1-9H,(H,21,23)
InChIKeyDJEJKBKJMJEHSU-UHFFFAOYSA-N
MW329.28 g/mol
LogP4.90
Rot. Bonds2

About 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole

2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole (PubChem CID 3599038) has the molecular formula C17H10F3N3O and a molecular weight of 329.28 g/mol. Its IUPAC name is 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole
PubChem CID3599038
Molecular FormulaC17H10F3N3O
Molecular Weight329.28 g/mol
Exact Mass329.08
IUPAC Name2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1cccc(-c2[nH]ncc2-c2nc3ccccc3o2)c1
InChIInChI=1S/C17H10F3N3O/c18-17(19,20)11-5-3-4-10(8-11)15-12(9-21-23-15)16-22-13-6-1-2-7-14(13)24-16/h1-9H,(H,21,23)
InChIKeyDJEJKBKJMJEHSU-UHFFFAOYSA-N
XLogP4.90
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole (CID 3599038) is 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole is FC(F)(F)c1cccc(-c2[nH]ncc2-c2nc3ccccc3o2)c1.
What is the InChIKey of 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole?
The InChIKey is DJEJKBKJMJEHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O/c18-17(19,20)11-5-3-4-10(8-11)15-12(9-21-23-15)16-22-13-6-1-2-7-14(13)24-16/h1-9H,(H,21,23).
What are the key properties of 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole?
2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole has a molecular weight of 329.28 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 3599038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).