2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

C17H27N3O3S — CID 45199389

IUPAC2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(C)CCc1n[nH]c2c1CN(C(=O)CC1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C17H27N3O3S/c1-12(2)3-4-15-14-10-20(7-5-16(14)19-18-15)17(21)9-13-6-8-24(22,23)11-13/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyYTEUBLCAIJDILU-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.71
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone

2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (PubChem CID 45199389) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
PubChem CID45199389
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
SMILESCC(C)CCc1n[nH]c2c1CN(C(=O)CC1CCS(=O)(=O)C1)CC2
InChIInChI=1S/C17H27N3O3S/c1-12(2)3-4-15-14-10-20(7-5-16(14)19-18-15)17(21)9-13-6-8-24(22,23)11-13/h12-13H,3-11H2,1-2H3,(H,18,19)
InChIKeyYTEUBLCAIJDILU-UHFFFAOYSA-N
XLogP1.71
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone (CID 45199389) is 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is CC(C)CCc1n[nH]c2c1CN(C(=O)CC1CCS(=O)(=O)C1)CC2.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
The InChIKey is YTEUBLCAIJDILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-12(2)3-4-15-14-10-20(7-5-16(14)19-18-15)17(21)9-13-6-8-24(22,23)11-13/h12-13H,3-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone?
2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone has a molecular weight of 353.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-[3-(3-methylbutyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 45199389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).