7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid

C12H9N3O3S — CID 12713241

IUPAC7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
SMILESCSc1ccc2nc3cc(C(=O)O)[nH]n3c(=O)c2c1
InChIInChI=1S/C12H9N3O3S/c1-19-6-2-3-8-7(4-6)11(16)15-10(13-8)5-9(14-15)12(17)18/h2-5,14H,1H3,(H,17,18)
InChIKeyZDIZMYGGXWLUNB-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.60
Rot. Bonds2

About 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid

7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid (PubChem CID 12713241) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid.

Molecular Properties

Compound Name7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
PubChem CID12713241
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid
SMILESCSc1ccc2nc3cc(C(=O)O)[nH]n3c(=O)c2c1
InChIInChI=1S/C12H9N3O3S/c1-19-6-2-3-8-7(4-6)11(16)15-10(13-8)5-9(14-15)12(17)18/h2-5,14H,1H3,(H,17,18)
InChIKeyZDIZMYGGXWLUNB-UHFFFAOYSA-N
XLogP1.60
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The IUPAC name of 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid (CID 12713241) is 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid.
What is the SMILES notation for 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The canonical SMILES for 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid is CSc1ccc2nc3cc(C(=O)O)[nH]n3c(=O)c2c1.
What is the InChIKey of 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid?
The InChIKey is ZDIZMYGGXWLUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3S/c1-19-6-2-3-8-7(4-6)11(16)15-10(13-8)5-9(14-15)12(17)18/h2-5,14H,1H3,(H,17,18).
What are the key properties of 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid?
7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid has a molecular weight of 275.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-9-oxo-1H-pyrazolo[5,1-b]quinazoline-2-carboxylic acid is sourced from PubChem (CID 12713241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).