3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine

C12H21N3O2S — CID 54861486

IUPAC3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(C2(C)CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N3O2S/c1-11(2,3)9-7-10(13)15(14-9)12(4)5-6-18(16,17)8-12/h7H,5-6,8,13H2,1-4H3
InChIKeyQOWKTMGCWPIMGH-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.30
Rot. Bonds1

About 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine

3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine (PubChem CID 54861486) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine
PubChem CID54861486
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine
SMILESCC(C)(C)c1cc(N)n(C2(C)CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H21N3O2S/c1-11(2,3)9-7-10(13)15(14-9)12(4)5-6-18(16,17)8-12/h7H,5-6,8,13H2,1-4H3
InChIKeyQOWKTMGCWPIMGH-UHFFFAOYSA-N
XLogP1.30
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine 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 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The IUPAC name of 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine (CID 54861486) is 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine.
What is the SMILES notation for 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The canonical SMILES for 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine is CC(C)(C)c1cc(N)n(C2(C)CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine?
The InChIKey is QOWKTMGCWPIMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-11(2,3)9-7-10(13)15(14-9)12(4)5-6-18(16,17)8-12/h7H,5-6,8,13H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine?
3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine has a molecular weight of 271.39 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-5-amine is sourced from PubChem (CID 54861486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).