1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C13H7F3N4O2 — CID 134610207

IUPAC1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc3nccnc23)c1C(F)(F)F
InChIInChI=1S/C13H7F3N4O2/c14-13(15,16)11-7(12(21)22)6-19-20(11)9-3-1-2-8-10(9)18-5-4-17-8/h1-6H,(H,21,22)
InChIKeyBLKGAUHPKLPHAF-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.53
Rot. Bonds2

About 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 134610207) has the molecular formula C13H7F3N4O2 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID134610207
Molecular FormulaC13H7F3N4O2
Molecular Weight308.22 g/mol
Exact Mass308.05
IUPAC Name1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc3nccnc23)c1C(F)(F)F
InChIInChI=1S/C13H7F3N4O2/c14-13(15,16)11-7(12(21)22)6-19-20(11)9-3-1-2-8-10(9)18-5-4-17-8/h1-6H,(H,21,22)
InChIKeyBLKGAUHPKLPHAF-UHFFFAOYSA-N
XLogP2.53
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 134610207) is 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc3nccnc23)c1C(F)(F)F.
What is the InChIKey of 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BLKGAUHPKLPHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O2/c14-13(15,16)11-7(12(21)22)6-19-20(11)9-3-1-2-8-10(9)18-5-4-17-8/h1-6H,(H,21,22).
What are the key properties of 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 308.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinoxalin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 134610207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).