1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C12H7F3N4O3 — CID 11255389

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)O)cc12
InChIInChI=1S/C12H7F3N4O3/c13-12(14,15)9-4-7(11(20)21)19(17-9)5-1-2-8-6(3-5)10(16)18-22-8/h1-4H,(H2,16,18)(H,20,21)
InChIKeyREAQEBNUCABETL-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.31
Rot. Bonds2

About 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 11255389) has the molecular formula C12H7F3N4O3 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID11255389
Molecular FormulaC12H7F3N4O3
Molecular Weight312.21 g/mol
Exact Mass312.05
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)O)cc12
InChIInChI=1S/C12H7F3N4O3/c13-12(14,15)9-4-7(11(20)21)19(17-9)5-1-2-8-6(3-5)10(16)18-22-8/h1-4H,(H2,16,18)(H,20,21)
InChIKeyREAQEBNUCABETL-UHFFFAOYSA-N
XLogP2.31
TPSA107.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 11255389) is 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)O)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is REAQEBNUCABETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O3/c13-12(14,15)9-4-7(11(20)21)19(17-9)5-1-2-8-6(3-5)10(16)18-22-8/h1-4H,(H2,16,18)(H,20,21).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 11255389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).