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

C10H15N3OS — CID 131966435

IUPAC1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(C(C)S)n[nH]c2C1
InChIInChI=1S/C10H15N3OS/c1-6(15)10-8-3-4-13(7(2)14)5-9(8)11-12-10/h6,15H,3-5H2,1-2H3,(H,11,12)
InChIKeyAQSLEDBPPJNAHH-UHFFFAOYSA-N
MW225.32 g/mol
LogP1.31
Rot. Bonds1

About 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone

1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (PubChem CID 131966435) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
PubChem CID131966435
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone
SMILESCC(=O)N1CCc2c(C(C)S)n[nH]c2C1
InChIInChI=1S/C10H15N3OS/c1-6(15)10-8-3-4-13(7(2)14)5-9(8)11-12-10/h6,15H,3-5H2,1-2H3,(H,11,12)
InChIKeyAQSLEDBPPJNAHH-UHFFFAOYSA-N
XLogP1.31
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone with MolForge

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Related Compounds

tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
N-[2-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]urea (non-preferred name)
CID 91771576
N-[(4S)-2-methyl-4-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)pentan-2-yl]acetamide
CID 129610433
5-Acetyl-4,5,6,7-tetrahydro-3-(trifluoromethyl)pyrazolo-[4,3-C]-pyridine
CID 57373291
3-(1-Fluoroethyl)-6-methyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine
CID 68383779
3-(Trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbaldehyde
CID 89231258
1-[3-(Trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl]ethanone
CID 89583878
2-Methyl-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 117684397
3,3,3-Trifluoro-1-(3-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118489259
3,3,3-Trifluoro-1-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 118491656
3,3,3-Trifluoro-1-(3-methyl-2,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)propan-1-one
CID 118491662
1-(3-Ethyl-1,4,5,7-tetrahydropyrazolo[3,4-c]pyridin-6-yl)-3,3,3-trifluoropropan-1-one
CID 118493336

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The IUPAC name of 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone (CID 131966435) is 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is CC(=O)N1CCc2c(C(C)S)n[nH]c2C1.
What is the InChIKey of 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
The InChIKey is AQSLEDBPPJNAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-6(15)10-8-3-4-13(7(2)14)5-9(8)11-12-10/h6,15H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone?
1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone has a molecular weight of 225.32 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-sulfanylethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]ethanone is sourced from PubChem (CID 131966435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).