4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one

C12H21N3O3S — CID 43342142

IUPAC4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O3S/c1-12(2,3)10-9(13)11(16)15(14(10)4)8-5-6-19(17,18)7-8/h8H,5-7,13H2,1-4H3
InChIKeyIUXNZVSWCOSKLO-UHFFFAOYSA-N
MW287.38 g/mol
LogP0.43
Rot. Bonds1

About 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one

4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one (PubChem CID 43342142) has the molecular formula C12H21N3O3S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one
PubChem CID43342142
Molecular FormulaC12H21N3O3S
Molecular Weight287.38 g/mol
Exact Mass287.13
IUPAC Name4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O3S/c1-12(2,3)10-9(13)11(16)15(14(10)4)8-5-6-19(17,18)7-8/h8H,5-7,13H2,1-4H3
InChIKeyIUXNZVSWCOSKLO-UHFFFAOYSA-N
XLogP0.43
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one (CID 43342142) is 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one is Cn1c(C(C)(C)C)c(N)c(=O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one?
The InChIKey is IUXNZVSWCOSKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-12(2,3)10-9(13)11(16)15(14(10)4)8-5-6-19(17,18)7-8/h8H,5-7,13H2,1-4H3.
What are the key properties of 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one?
4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one has a molecular weight of 287.38 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one is sourced from PubChem (CID 43342142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).