2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid

C12H6F3N3O3 — CID 116689994

IUPAC2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-n3cc(C(F)(F)F)cn3)oc2c1
InChIInChI=1S/C12H6F3N3O3/c13-12(14,15)7-4-16-18(5-7)11-17-8-2-1-6(10(19)20)3-9(8)21-11/h1-5H,(H,19,20)
InChIKeyKKWVDDIVXKOFEG-UHFFFAOYSA-N
MW297.19 g/mol
LogP2.73
Rot. Bonds2

About 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid

2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116689994) has the molecular formula C12H6F3N3O3 and a molecular weight of 297.19 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116689994
Molecular FormulaC12H6F3N3O3
Molecular Weight297.19 g/mol
Exact Mass297.04
IUPAC Name2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-n3cc(C(F)(F)F)cn3)oc2c1
InChIInChI=1S/C12H6F3N3O3/c13-12(14,15)7-4-16-18(5-7)11-17-8-2-1-6(10(19)20)3-9(8)21-11/h1-5H,(H,19,20)
InChIKeyKKWVDDIVXKOFEG-UHFFFAOYSA-N
XLogP2.73
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid (CID 116689994) is 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid is O=C(O)c1ccc2nc(-n3cc(C(F)(F)F)cn3)oc2c1.
What is the InChIKey of 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is KKWVDDIVXKOFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O3/c13-12(14,15)7-4-16-18(5-7)11-17-8-2-1-6(10(19)20)3-9(8)21-11/h1-5H,(H,19,20).
What are the key properties of 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 297.19 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116689994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).