3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine

C12H21N3O2S — CID 43159026

IUPAC3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
SMILESCCC(C)c1nn(C2CCS(=O)(=O)C2)c(N)c1C
InChIInChI=1S/C12H21N3O2S/c1-4-8(2)11-9(3)12(13)15(14-11)10-5-6-18(16,17)7-10/h8,10H,4-7,13H2,1-3H3
InChIKeyQVFIJOQQEHNSHZ-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.65
Rot. Bonds3

About 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine

3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine (PubChem CID 43159026) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine.

Molecular Properties

Compound Name3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
PubChem CID43159026
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
SMILESCCC(C)c1nn(C2CCS(=O)(=O)C2)c(N)c1C
InChIInChI=1S/C12H21N3O2S/c1-4-8(2)11-9(3)12(13)15(14-11)10-5-6-18(16,17)7-10/h8,10H,4-7,13H2,1-3H3
InChIKeyQVFIJOQQEHNSHZ-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine?
The IUPAC name of 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine (CID 43159026) is 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine.
What is the SMILES notation for 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine?
The canonical SMILES for 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine is CCC(C)c1nn(C2CCS(=O)(=O)C2)c(N)c1C.
What is the InChIKey of 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine?
The InChIKey is QVFIJOQQEHNSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-8(2)11-9(3)12(13)15(14-11)10-5-6-18(16,17)7-10/h8,10H,4-7,13H2,1-3H3.
What are the key properties of 3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine?
3-butan-2-yl-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine has a molecular weight of 271.39 g/mol, XLogP of 1.65, 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-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine is sourced from PubChem (CID 43159026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).