2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine

C13H17BrClN3S — CID 104998048

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine
SMILESCCn1nc(C)c(Br)c1CC(NC)c1sccc1Cl
InChIInChI=1S/C13H17BrClN3S/c1-4-18-11(12(14)8(2)17-18)7-10(16-3)13-9(15)5-6-19-13/h5-6,10,16H,4,7H2,1-3H3
InChIKeyZXUWSCOTGMIGIO-UHFFFAOYSA-N
MW362.72 g/mol
LogP4.19
Rot. Bonds5

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine (PubChem CID 104998048) has the molecular formula C13H17BrClN3S and a molecular weight of 362.72 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine
PubChem CID104998048
Molecular FormulaC13H17BrClN3S
Molecular Weight362.72 g/mol
Exact Mass361.00
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine
SMILESCCn1nc(C)c(Br)c1CC(NC)c1sccc1Cl
InChIInChI=1S/C13H17BrClN3S/c1-4-18-11(12(14)8(2)17-18)7-10(16-3)13-9(15)5-6-19-13/h5-6,10,16H,4,7H2,1-3H3
InChIKeyZXUWSCOTGMIGIO-UHFFFAOYSA-N
XLogP4.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.72
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 104998119
N-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 104998837
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 105000467
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3,5-dichloro-2-pyridinyl)-N-methylethanamine
CID 79783515
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine
CID 103406533
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine
CID 104998054
1-(3-chlorothiophen-2-yl)-N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 104991694
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methoxythiophen-2-yl)ethanamine
CID 104998127
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-chlorothiophen-2-yl)ethanol
CID 79428097
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,5-dichlorophenyl)ethyl]hydrazine
CID 105316685
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 105039974
2-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-hydrazinylethyl]aniline
CID 105223757

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine (CID 104998048) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine is CCn1nc(C)c(Br)c1CC(NC)c1sccc1Cl.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine?
The InChIKey is ZXUWSCOTGMIGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3S/c1-4-18-11(12(14)8(2)17-18)7-10(16-3)13-9(15)5-6-19-13/h5-6,10,16H,4,7H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine has a molecular weight of 362.72 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 104998048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).