4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one

C12H19N3O3S — CID 55188544

IUPAC4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one
SMILESCCn1c(C2CC2)c(N)c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S/c1-2-14-11(8-3-4-8)10(13)12(16)15(14)9-5-6-19(17,18)7-9/h8-9H,2-7,13H2,1H3
InChIKeyWTYBZHUPUWRNFL-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.49
Rot. Bonds3

About 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one

4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one (PubChem CID 55188544) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one
PubChem CID55188544
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one
SMILESCCn1c(C2CC2)c(N)c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O3S/c1-2-14-11(8-3-4-8)10(13)12(16)15(14)9-5-6-19(17,18)7-9/h8-9H,2-7,13H2,1H3
InChIKeyWTYBZHUPUWRNFL-UHFFFAOYSA-N
XLogP0.49
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Amino-2-(1,1-dioxothiolan-3-yl)-1,5-dimethylpyrazol-3-one
CID 18342066
4-Amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propylpyrazol-3-one
CID 43163599
4-Amino-2-(1,1-dioxothiolan-3-yl)-1-methyl-5-propan-2-ylpyrazol-3-one
CID 43163600
4-Amino-2-(1,1-dioxothiolan-3-yl)-5-ethyl-1-methylpyrazol-3-one
CID 43163601
4-Amino-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one
CID 43342142
4-Amino-5-ethyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
CID 54861474
4-Amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazol-3-one
CID 54861475
4-Amino-5-cyclopropyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
CID 55188543
4-Amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-methylpyrazol-3-one
CID 55191042
4-Amino-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)-5-propylpyrazol-3-one
CID 60924286
4-Amino-5-tert-butyl-1-methyl-2-(3-methyl-1,1-dioxothiolan-3-yl)pyrazol-3-one
CID 60924398
4-Amino-2-(3-methyl-1,1-dioxothiolan-3-yl)-1,5-dipropylpyrazol-3-one
CID 61270415

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one?
The IUPAC name of 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one (CID 55188544) is 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one?
The canonical SMILES for 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one is CCn1c(C2CC2)c(N)c(=O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one?
The InChIKey is WTYBZHUPUWRNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-2-14-11(8-3-4-8)10(13)12(16)15(14)9-5-6-19(17,18)7-9/h8-9H,2-7,13H2,1H3.
What are the key properties of 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one?
4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one has a molecular weight of 285.37 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-1-ethylpyrazol-3-one is sourced from PubChem (CID 55188544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).