2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline

C13H16N2S — CID 10998888

IUPAC2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline
SMILESCSc1c2c(cc3cc(C)nn13)CCCC2
InChIInChI=1S/C13H16N2S/c1-9-7-11-8-10-5-3-4-6-12(10)13(16-2)15(11)14-9/h7-8H,3-6H2,1-2H3
InChIKeyBQMUCRVNKORCER-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.24
Rot. Bonds1

About 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline

2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline (PubChem CID 10998888) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline.

Molecular Properties

Compound Name2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline
PubChem CID10998888
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline
SMILESCSc1c2c(cc3cc(C)nn13)CCCC2
InChIInChI=1S/C13H16N2S/c1-9-7-11-8-10-5-3-4-6-12(10)13(16-2)15(11)14-9/h7-8H,3-6H2,1-2H3
InChIKeyBQMUCRVNKORCER-UHFFFAOYSA-N
XLogP3.24
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline?
The IUPAC name of 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline (CID 10998888) is 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline.
What is the SMILES notation for 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline?
The canonical SMILES for 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline is CSc1c2c(cc3cc(C)nn13)CCCC2.
What is the InChIKey of 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline?
The InChIKey is BQMUCRVNKORCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-7-11-8-10-5-3-4-6-12(10)13(16-2)15(11)14-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline?
2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline has a molecular weight of 232.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-methylsulfanyl-5,6,7,8-tetrahydropyrazolo[1,5-b]isoquinoline is sourced from PubChem (CID 10998888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).