4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

C13H13N3OS — CID 135637572

IUPAC4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCSc1ccc(C2CC(=O)Nc3[nH]ncc32)cc1
InChIInChI=1S/C13H13N3OS/c1-18-9-4-2-8(3-5-9)10-6-12(17)15-13-11(10)7-14-16-13/h2-5,7,10H,6H2,1H3,(H2,14,15,16,17)
InChIKeyPWKGTAUEIIIXAZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.61
Rot. Bonds2

About 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 135637572) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
PubChem CID135637572
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
SMILESCSc1ccc(C2CC(=O)Nc3[nH]ncc32)cc1
InChIInChI=1S/C13H13N3OS/c1-18-9-4-2-8(3-5-9)10-6-12(17)15-13-11(10)7-14-16-13/h2-5,7,10H,6H2,1H3,(H2,14,15,16,17)
InChIKeyPWKGTAUEIIIXAZ-UHFFFAOYSA-N
XLogP2.61
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 135637572) is 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is CSc1ccc(C2CC(=O)Nc3[nH]ncc32)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is PWKGTAUEIIIXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-18-9-4-2-8(3-5-9)10-6-12(17)15-13-11(10)7-14-16-13/h2-5,7,10H,6H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?
4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 259.33 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135637572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).