2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine

C12H21N3O2S — CID 43159028

IUPAC2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine
SMILESCc1c(CC(C)C)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C12H21N3O2S/c1-8(2)6-11-9(3)12(13)15(14-11)10-4-5-18(16,17)7-10/h8,10H,4-7,13H2,1-3H3
InChIKeyXXFAEXPMEULVIB-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.33
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine

2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine (PubChem CID 43159028) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine
PubChem CID43159028
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine
SMILESCc1c(CC(C)C)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C12H21N3O2S/c1-8(2)6-11-9(3)12(13)15(14-11)10-4-5-18(16,17)7-10/h8,10H,4-7,13H2,1-3H3
InChIKeyXXFAEXPMEULVIB-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine (CID 43159028) is 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine is Cc1c(CC(C)C)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine?
The InChIKey is XXFAEXPMEULVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8(2)6-11-9(3)12(13)15(14-11)10-4-5-18(16,17)7-10/h8,10H,4-7,13H2,1-3H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine?
2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine has a molecular weight of 271.39 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-methyl-5-(2-methylpropyl)pyrazol-3-amine is sourced from PubChem (CID 43159028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).