3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine

C12H21N3O2S — CID 114274721

IUPAC3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine
SMILESCCC(C)c1nn(C2(C)CCS(=O)(=O)C2)cc1N
InChIInChI=1S/C12H21N3O2S/c1-4-9(2)11-10(13)7-15(14-11)12(3)5-6-18(16,17)8-12/h7,9H,4-6,8,13H2,1-3H3
InChIKeyMDRMVJJBVGYANQ-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.51
Rot. Bonds3

About 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine

3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine (PubChem CID 114274721) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine.

Molecular Properties

Compound Name3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine
PubChem CID114274721
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine
SMILESCCC(C)c1nn(C2(C)CCS(=O)(=O)C2)cc1N
InChIInChI=1S/C12H21N3O2S/c1-4-9(2)11-10(13)7-15(14-11)12(3)5-6-18(16,17)8-12/h7,9H,4-6,8,13H2,1-3H3
InChIKeyMDRMVJJBVGYANQ-UHFFFAOYSA-N
XLogP1.51
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The IUPAC name of 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine (CID 114274721) is 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine.
What is the SMILES notation for 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The canonical SMILES for 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine is CCC(C)c1nn(C2(C)CCS(=O)(=O)C2)cc1N.
What is the InChIKey of 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The InChIKey is MDRMVJJBVGYANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-9(2)11-10(13)7-15(14-11)12(3)5-6-18(16,17)8-12/h7,9H,4-6,8,13H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine?
3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine has a molecular weight of 271.39 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-4-amine is sourced from PubChem (CID 114274721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).