2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine

C13H17BrIN3S — CID 105000414

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
SMILESCCNC(Cc1c(Br)c(C)nn1C)c1csc(I)c1
InChIInChI=1S/C13H17BrIN3S/c1-4-16-10(9-5-12(15)19-7-9)6-11-13(14)8(2)17-18(11)3/h5,7,10,16H,4,6H2,1-3H3
InChIKeyBPQVZUBLZRTMKO-UHFFFAOYSA-N
MW454.18 g/mol
LogP4.05
Rot. Bonds5

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine (PubChem CID 105000414) has the molecular formula C13H17BrIN3S and a molecular weight of 454.18 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
PubChem CID105000414
Molecular FormulaC13H17BrIN3S
Molecular Weight454.18 g/mol
Exact Mass452.94
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
SMILESCCNC(Cc1c(Br)c(C)nn1C)c1csc(I)c1
InChIInChI=1S/C13H17BrIN3S/c1-4-16-10(9-5-12(15)19-7-9)6-11-13(14)8(2)17-18(11)3/h5,7,10,16H,4,6H2,1-3H3
InChIKeyBPQVZUBLZRTMKO-UHFFFAOYSA-N
XLogP4.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-methylfuran-3-yl)ethanamine
CID 105000428
[2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-iodothiophen-3-yl)ethyl]hydrazine
CID 105316041
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 105000455
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105160957
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylfuran-3-yl)ethyl]propan-1-amine
CID 105000320
[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-bromothiophen-2-yl)ethyl]hydrazine
CID 105222450
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(2-methylpyrimidin-4-yl)ethanamine
CID 115530947
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(5-methylfuran-3-yl)ethanamine
CID 104994582
N-ethyl-2-(4-ethylphenyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 115803429
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(2-methoxy-3-pyridinyl)ethanamine
CID 105160979
N-ethyl-1-(5-iodothiophen-3-yl)-2-(3-methylphenyl)ethanamine
CID 79693155
N-ethyl-1-(5-iodothiophen-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103030990

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine (CID 105000414) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine is CCNC(Cc1c(Br)c(C)nn1C)c1csc(I)c1.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine?
The InChIKey is BPQVZUBLZRTMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrIN3S/c1-4-16-10(9-5-12(15)19-7-9)6-11-13(14)8(2)17-18(11)3/h5,7,10,16H,4,6H2,1-3H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine has a molecular weight of 454.18 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine is sourced from PubChem (CID 105000414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).