2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one

C12H19N3OS — CID 134420837

IUPAC2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
SMILESCSc1n[nH]c2c1CCN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C12H19N3OS/c1-12(2,3)11(16)15-6-5-8-9(7-15)13-14-10(8)17-4/h5-7H2,1-4H3,(H,13,14)
InChIKeyXYZMPAPOOOMASM-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.06
Rot. Bonds1

About 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one

2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one (PubChem CID 134420837) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
PubChem CID134420837
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
SMILESCSc1n[nH]c2c1CCN(C(=O)C(C)(C)C)C2
InChIInChI=1S/C12H19N3OS/c1-12(2,3)11(16)15-6-5-8-9(7-15)13-14-10(8)17-4/h5-7H2,1-4H3,(H,13,14)
InChIKeyXYZMPAPOOOMASM-UHFFFAOYSA-N
XLogP2.06
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one with MolForge

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Related Compounds

3-Methylsulfanyl-6-(2,2,2-trifluoroethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine
CID 130378115
3,3,3-Trifluoro-1-(3-methylsulfanyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 134224717
3,3,3-Trifluoro-1-[3-(1-methyldithiiran-1-yl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 134224718
1-(3-Fluoro-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)ethanone
CID 166919318
1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-[2-(methylthio)ethyl]piperazine
CID 118785204
3-methylsulfanyl-4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine
CID 83871802
1-(3-Methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
CID 117607494
1-(3-Iodo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
CID 117614512
2-Methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
CID 117684395
1-(3-Methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)ethanone
CID 118491632
3-Methyl-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)butan-1-one
CID 118491701
2,2-Dimethyl-1-(3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)propan-1-one
CID 118491704

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one (CID 134420837) is 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one is CSc1n[nH]c2c1CCN(C(=O)C(C)(C)C)C2.
What is the InChIKey of 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The InChIKey is XYZMPAPOOOMASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(2,3)11(16)15-6-5-8-9(7-15)13-14-10(8)17-4/h5-7H2,1-4H3,(H,13,14).
What are the key properties of 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one has a molecular weight of 253.37 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(3-methylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one is sourced from PubChem (CID 134420837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).