N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine

C13H24BrN3S — CID 114653524

IUPACN-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCC)c1c(Br)cnn1CCC
InChIInChI=1S/C13H24BrN3S/c1-4-7-15-12(10-18-6-3)13-11(14)9-16-17(13)8-5-2/h9,12,15H,4-8,10H2,1-3H3
InChIKeyZIJIMYBVDJMZNR-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.85
Rot. Bonds9

About N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine

N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine (PubChem CID 114653524) has the molecular formula C13H24BrN3S and a molecular weight of 334.33 g/mol. Its IUPAC name is N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
PubChem CID114653524
Molecular FormulaC13H24BrN3S
Molecular Weight334.33 g/mol
Exact Mass333.09
IUPAC NameN-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSCC)c1c(Br)cnn1CCC
InChIInChI=1S/C13H24BrN3S/c1-4-7-15-12(10-18-6-3)13-11(14)9-16-17(13)8-5-2/h9,12,15H,4-8,10H2,1-3H3
InChIKeyZIJIMYBVDJMZNR-UHFFFAOYSA-N
XLogP3.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propylpyrazol-5-yl)-4-methyl-N-propylpentan-1-amine
CID 114648750
N-[1-(4-bromo-1-propylpyrazol-5-yl)ethyl]propan-1-amine
CID 114647831
N-[1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-ethylsulfanylethyl]propan-1-amine
CID 114653523
1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanyl-N-ethylethanamine
CID 114653804
N-[1-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 114653517
1-(4-bromo-1-propylpyrazol-5-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 105041187
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-propylbut-3-en-1-amine
CID 114660854
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylsulfanyl-N-propylpropan-1-amine
CID 105184228
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethyl]propan-1-amine
CID 114660477
1-(4-bromo-1-propylpyrazol-5-yl)-N-methylbut-3-en-1-amine
CID 114660822
1-(4-bromo-1-propylpyrazol-5-yl)-2-methoxy-N-propylbutan-1-amine
CID 114661012
[1-(4-bromo-1-propylpyrazol-5-yl)-2-tert-butylsulfanylethyl]hydrazine
CID 105226609

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine (CID 114653524) is N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine is CCCNC(CSCC)c1c(Br)cnn1CCC.
What is the InChIKey of N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine?
The InChIKey is ZIJIMYBVDJMZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrN3S/c1-4-7-15-12(10-18-6-3)13-11(14)9-16-17(13)8-5-2/h9,12,15H,4-8,10H2,1-3H3.
What are the key properties of N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine?
N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine has a molecular weight of 334.33 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-1-propylpyrazol-5-yl)-2-ethylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 114653524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).