1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine

C13H24BrN3OS — CID 105184228

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine
SMILESCCCNC(CCSC)c1c(Br)cnn1CCOC
InChIInChI=1S/C13H24BrN3OS/c1-4-6-15-12(5-9-19-3)13-11(14)10-16-17(13)7-8-18-2/h10,12,15H,4-9H2,1-3H3
InChIKeyJSJHBEZMSBVCGA-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.09
Rot. Bonds10

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine (PubChem CID 105184228) has the molecular formula C13H24BrN3OS and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine
PubChem CID105184228
Molecular FormulaC13H24BrN3OS
Molecular Weight350.33 g/mol
Exact Mass349.08
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine
SMILESCCCNC(CCSC)c1c(Br)cnn1CCOC
InChIInChI=1S/C13H24BrN3OS/c1-4-6-15-12(5-9-19-3)13-11(14)10-16-17(13)7-8-18-2/h10,12,15H,4-9H2,1-3H3
InChIKeyJSJHBEZMSBVCGA-UHFFFAOYSA-N
XLogP3.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-methyl-2-methylsulfanylethanamine
CID 114649769
N-[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethyl]propan-1-amine
CID 114657566
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methyl]propan-1-amine
CID 114658581
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butylhydrazine
CID 105202253
1-(4-bromo-1-propylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648750
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-N-propylpropan-1-amine
CID 105043122
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653524
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-3-methylpentan-1-amine
CID 105042954
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-ol
CID 114635600
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methyloxolan-2-yl)methyl]propan-1-amine
CID 105042952
[1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-methylpentyl]hydrazine
CID 105207669
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 105184211

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine (CID 105184228) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine is CCCNC(CCSC)c1c(Br)cnn1CCOC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine?
The InChIKey is JSJHBEZMSBVCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3OS/c1-4-6-15-12(5-9-19-3)13-11(14)10-16-17(13)7-8-18-2/h10,12,15H,4-9H2,1-3H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine is sourced from PubChem (CID 105184228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).