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

C13H23N3O3S — CID 60924398

IUPAC4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O3S/c1-12(2,3)10-9(14)11(17)16(15(10)5)13(4)6-7-20(18,19)8-13/h6-8,14H2,1-5H3
InChIKeyUGHYTQQKYREMCW-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.60
Rot. Bonds1

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

4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one (PubChem CID 60924398) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
PubChem CID60924398
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
SMILESCn1c(C(C)(C)C)c(N)c(=O)n1C1(C)CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O3S/c1-12(2,3)10-9(14)11(17)16(15(10)5)13(4)6-7-20(18,19)8-13/h6-8,14H2,1-5H3
InChIKeyUGHYTQQKYREMCW-UHFFFAOYSA-N
XLogP0.60
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.60
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-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one?
The IUPAC name of 4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one (CID 60924398) is 4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one.
What is the SMILES notation for 4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one?
The canonical SMILES for 4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one is Cn1c(C(C)(C)C)c(N)c(=O)n1C1(C)CCS(=O)(=O)C1.
What is the InChIKey of 4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one?
The InChIKey is UGHYTQQKYREMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-12(2,3)10-9(14)11(17)16(15(10)5)13(4)6-7-20(18,19)8-13/h6-8,14H2,1-5H3.
What are the key properties of 4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one?
4-amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one has a molecular weight of 301.41 g/mol, XLogP of 0.60, 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-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one is sourced from PubChem (CID 60924398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).