4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one

C13H23N3O3S — CID 63973204

IUPAC4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(C2CCS(=O)(=O)C2)C(=O)C1CCN
InChIInChI=1S/C13H23N3O3S/c1-13(2,3)11-10(4-6-14)12(17)16(15-11)9-5-7-20(18,19)8-9/h9-10H,4-8,14H2,1-3H3
InChIKeyICJLSQQEBSQGJR-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.38
Rot. Bonds3

About 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one

4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one (PubChem CID 63973204) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one
PubChem CID63973204
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one
SMILESCC(C)(C)C1=NN(C2CCS(=O)(=O)C2)C(=O)C1CCN
InChIInChI=1S/C13H23N3O3S/c1-13(2,3)11-10(4-6-14)12(17)16(15-11)9-5-7-20(18,19)8-9/h9-10H,4-8,14H2,1-3H3
InChIKeyICJLSQQEBSQGJR-UHFFFAOYSA-N
XLogP0.38
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-aminoethyl)-2-cycloheptyl-5-methyl-4H-pyrazol-3-one
CID 63971450
6-(2-aminoethyl)-3-(1,1-dioxothiolan-3-yl)-1,3-oxazinan-2-one
CID 117010986
4-(3-aminopropyl)-2-cyclohexyl-5-methyl-4H-pyrazol-3-one
CID 63972052
3-(3-tert-butyl-5-chloro-1,2,4-triazol-4-yl)thiolane 1,1-dioxide
CID 63384279
1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-N-(2,2,2-trifluoroethyl)-4,5-dihydropyridazine-3-carboxamide
CID 94104187
3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide
CID 43531676
1-(1,1-dioxothiolan-3-yl)-4-methylpiperazine-2,3-dione
CID 117026380
N-(1,4-dimethylcyclohexyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 52515053
2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride
CID 56828087
[1-(1,1-dioxothiolan-3-yl)-4-methylpiperazin-2-yl]methanamine
CID 80504636
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
1-(1,1-dioxothiolan-3-yl)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46565636

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one (CID 63973204) is 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one is CC(C)(C)C1=NN(C2CCS(=O)(=O)C2)C(=O)C1CCN.
What is the InChIKey of 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one?
The InChIKey is ICJLSQQEBSQGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-13(2,3)11-10(4-6-14)12(17)16(15-11)9-5-7-20(18,19)8-9/h9-10H,4-8,14H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one?
4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one has a molecular weight of 301.41 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 63973204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).