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

C11H17N3OS — CID 170244263

IUPAC1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
SMILESCCSc1n[nH]c2c1CCN(C(=O)CC)C2
InChIInChI=1S/C11H17N3OS/c1-3-10(15)14-6-5-8-9(7-14)12-13-11(8)16-4-2/h3-7H2,1-2H3,(H,12,13)
InChIKeyCVWJTAHPCAMQSR-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.82
Rot. Bonds3

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

1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one (PubChem CID 170244263) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
PubChem CID170244263
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one
SMILESCCSc1n[nH]c2c1CCN(C(=O)CC)C2
InChIInChI=1S/C11H17N3OS/c1-3-10(15)14-6-5-8-9(7-14)12-13-11(8)16-4-2/h3-7H2,1-2H3,(H,12,13)
InChIKeyCVWJTAHPCAMQSR-UHFFFAOYSA-N
XLogP1.82
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[(3,5-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
1-[3-(1-Sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
CID 131966435

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The IUPAC name of 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one (CID 170244263) is 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one.
What is the SMILES notation for 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The canonical SMILES for 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one is CCSc1n[nH]c2c1CCN(C(=O)CC)C2.
What is the InChIKey of 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
The InChIKey is CVWJTAHPCAMQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-3-10(15)14-6-5-8-9(7-14)12-13-11(8)16-4-2/h3-7H2,1-2H3,(H,12,13).
What are the key properties of 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one?
1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one has a molecular weight of 239.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)propan-1-one is sourced from PubChem (CID 170244263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).