2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine

C13H23N3O2S — CID 79219842

IUPAC2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H23N3O2S/c1-4-14-7-5-13-10(2)15-16(11(13)3)12-6-8-19(17,18)9-12/h12,14H,4-9H2,1-3H3
InChIKeyWXUZQBULILZDBS-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.01
Rot. Bonds5

About 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine

2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine (PubChem CID 79219842) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
PubChem CID79219842
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
SMILESCCNCCc1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H23N3O2S/c1-4-14-7-5-13-10(2)15-16(11(13)3)12-6-8-19(17,18)9-12/h12,14H,4-9H2,1-3H3
InChIKeyWXUZQBULILZDBS-UHFFFAOYSA-N
XLogP1.01
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]prop-2-en-1-amine
CID 43406611
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
CID 99977007
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
3-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 65034275
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 125449991
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine (CID 79219842) is 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine is CCNCCc1c(C)nn(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The InChIKey is WXUZQBULILZDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-14-7-5-13-10(2)15-16(11(13)3)12-6-8-19(17,18)9-12/h12,14H,4-9H2,1-3H3.
What are the key properties of 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine has a molecular weight of 285.41 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 79219842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).