2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine

C12H20BrN3OS — CID 79962612

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
SMILESCCn1nc(C)c(Br)c1CC(N)C1CSCCO1
InChIInChI=1S/C12H20BrN3OS/c1-3-16-10(12(13)8(2)15-16)6-9(14)11-7-18-5-4-17-11/h9,11H,3-7,14H2,1-2H3
InChIKeyBOLUSLBTKFWPSC-UHFFFAOYSA-N
MW334.28 g/mol
LogP1.98
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine (PubChem CID 79962612) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
PubChem CID79962612
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
SMILESCCn1nc(C)c(Br)c1CC(N)C1CSCCO1
InChIInChI=1S/C12H20BrN3OS/c1-3-16-10(12(13)8(2)15-16)6-9(14)11-7-18-5-4-17-11/h9,11H,3-7,14H2,1-2H3
InChIKeyBOLUSLBTKFWPSC-UHFFFAOYSA-N
XLogP1.98
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79962616
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-propylmorpholin-2-yl)ethanamine
CID 79663738
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115386676
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methyloxolan-2-yl)ethanamine
CID 104998317
(1S)-1-(1,4-oxathian-2-yl)propan-1-amine
CID 104932260
1-[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]morpholin-2-yl]ethanamine
CID 115315705
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79966412
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 79961283
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-amine
CID 104998240
2-(2-methylphenyl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79963416
4-bromo-5-[3-bromo-2-(bromomethyl)propyl]-1-ethyl-3-methylpyrazole
CID 79453099
2-(3-bromo-4-fluorophenyl)-1-(1,4-oxathian-2-yl)ethanamine
CID 79963811

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine (CID 79962612) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine is CCn1nc(C)c(Br)c1CC(N)C1CSCCO1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine?
The InChIKey is BOLUSLBTKFWPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-3-16-10(12(13)8(2)15-16)6-9(14)11-7-18-5-4-17-11/h9,11H,3-7,14H2,1-2H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine has a molecular weight of 334.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1,4-oxathian-2-yl)ethanamine is sourced from PubChem (CID 79962612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).