4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one

C11H19N3O3S — CID 103994824

IUPAC4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1N
InChIInChI=1S/C11H19N3O3S/c1-7(2)5-9-10(12)11(15)14(13-9)8-3-4-18(16,17)6-8/h7-8,13H,3-6,12H2,1-2H3
InChIKeyRFYDWXPMJKPRTH-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.32
Rot. Bonds3

About 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one

4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 103994824) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID103994824
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCC(C)Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1N
InChIInChI=1S/C11H19N3O3S/c1-7(2)5-9-10(12)11(15)14(13-9)8-3-4-18(16,17)6-8/h7-8,13H,3-6,12H2,1-2H3
InChIKeyRFYDWXPMJKPRTH-UHFFFAOYSA-N
XLogP0.32
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 103994819
4-amino-2-(2-hydroxycyclohexyl)-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 103995227
2-(1,1-dioxothiolan-3-yl)-5-propan-2-yl-1H-pyrazol-3-one
CID 66022906
4-amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one
CID 43163600
2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933
2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one
CID 83805826
4-amino-5-(2-methylpropyl)-2-pentan-3-yl-1H-pyrazol-3-one
CID 103995142
2-(1,1-dioxothiolan-3-yl)-1H-pyridazine-3,6-dione
CID 3655322
4-amino-2-(2-hydroxyethyl)-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 103994831
4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one
CID 55188544
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 135649314
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
CID 52995656

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one (CID 103994824) is 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one is CC(C)Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1N.
What is the InChIKey of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is RFYDWXPMJKPRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-7(2)5-9-10(12)11(15)14(13-9)8-3-4-18(16,17)6-8/h7-8,13H,3-6,12H2,1-2H3.
What are the key properties of 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one?
4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 273.36 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 103994824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).