9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid

C12H6F3N3O3 — CID 12724753

IUPAC9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
SMILESO=C(O)c1cc2nc3cccc(C(F)(F)F)c3c(=O)n2[nH]1
InChIInChI=1S/C12H6F3N3O3/c13-12(14,15)5-2-1-3-6-9(5)10(19)18-8(16-6)4-7(17-18)11(20)21/h1-4,17H,(H,20,21)
InChIKeySWLJGWDSPKSVMI-UHFFFAOYSA-N
MW297.19 g/mol
LogP1.89
Rot. Bonds1

About 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid

9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid (PubChem CID 12724753) has the molecular formula C12H6F3N3O3 and a molecular weight of 297.19 g/mol. Its IUPAC name is 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
PubChem CID12724753
Molecular FormulaC12H6F3N3O3
Molecular Weight297.19 g/mol
Exact Mass297.04
IUPAC Name9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
SMILESO=C(O)c1cc2nc3cccc(C(F)(F)F)c3c(=O)n2[nH]1
InChIInChI=1S/C12H6F3N3O3/c13-12(14,15)5-2-1-3-6-9(5)10(19)18-8(16-6)4-7(17-18)11(20)21/h1-4,17H,(H,20,21)
InChIKeySWLJGWDSPKSVMI-UHFFFAOYSA-N
XLogP1.89
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The IUPAC name of 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid (CID 12724753) is 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid.
What is the SMILES notation for 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The canonical SMILES for 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid is O=C(O)c1cc2nc3cccc(C(F)(F)F)c3c(=O)n2[nH]1.
What is the InChIKey of 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The InChIKey is SWLJGWDSPKSVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O3/c13-12(14,15)5-2-1-3-6-9(5)10(19)18-8(16-6)4-7(17-18)11(20)21/h1-4,17H,(H,20,21).
What are the key properties of 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid?
9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid has a molecular weight of 297.19 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-8-(trifluoromethyl)-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid is sourced from PubChem (CID 12724753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).