N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine

C13H22BrN3O3S — CID 114659442

IUPACN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22BrN3O3S/c1-3-15-12(10-4-7-21(18,19)9-10)13-11(14)8-16-17(13)5-6-20-2/h8,10,12,15H,3-7,9H2,1-2H3
InChIKeyOVNBIPZHEWGTGH-UHFFFAOYSA-N
MW380.31 g/mol
LogP1.38
Rot. Bonds7

About N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine

N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 114659442) has the molecular formula C13H22BrN3O3S and a molecular weight of 380.31 g/mol. Its IUPAC name is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID114659442
Molecular FormulaC13H22BrN3O3S
Molecular Weight380.31 g/mol
Exact Mass379.06
IUPAC NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22BrN3O3S/c1-3-15-12(10-4-7-21(18,19)9-10)13-11(14)8-16-17(13)5-6-20-2/h8,10,12,15H,3-7,9H2,1-2H3
InChIKeyOVNBIPZHEWGTGH-UHFFFAOYSA-N
XLogP1.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]hydrazine
CID 105258995
2-[4-bromo-5-[(1,1-dioxothiolan-3-yl)-(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 114659429
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methyl]ethanamine
CID 105043138
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-cyclopentyl-N-methylmethanamine
CID 114648229
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
CID 105043044
1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114659431
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-cyclobutylmethanol
CID 114637094
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylbutan-1-amine
CID 105042924
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropylethyl]hydrazine
CID 105254185
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105184211
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 114655546

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 114659442) is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1CCOC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is OVNBIPZHEWGTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3S/c1-3-15-12(10-4-7-21(18,19)9-10)13-11(14)8-16-17(13)5-6-20-2/h8,10,12,15H,3-7,9H2,1-2H3.
What are the key properties of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 380.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 114659442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).