2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine

C15H21BrClN3S — CID 103406533

IUPAC2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine
SMILESCCc1nn(CC)c(CC(NC)c2scc(C)c2Cl)c1Br
InChIInChI=1S/C15H21BrClN3S/c1-5-10-13(16)12(20(6-2)19-10)7-11(18-4)15-14(17)9(3)8-21-15/h8,11,18H,5-7H2,1-4H3
InChIKeyVVMZWQQYQTYTSY-UHFFFAOYSA-N
MW390.78 g/mol
LogP4.75
Rot. Bonds6

About 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine (PubChem CID 103406533) has the molecular formula C15H21BrClN3S and a molecular weight of 390.78 g/mol. Its IUPAC name is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine
PubChem CID103406533
Molecular FormulaC15H21BrClN3S
Molecular Weight390.78 g/mol
Exact Mass389.03
IUPAC Name2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine
SMILESCCc1nn(CC)c(CC(NC)c2scc(C)c2Cl)c1Br
InChIInChI=1S/C15H21BrClN3S/c1-5-10-13(16)12(20(6-2)19-10)7-11(18-4)15-14(17)9(3)8-21-15/h8,11,18H,5-7H2,1-4H3
InChIKeyVVMZWQQYQTYTSY-UHFFFAOYSA-N
XLogP4.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)ethanamine
CID 103406536
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-chlorofuran-3-yl)-N-methylethanamine
CID 106692448
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)-N-methylethanamine
CID 105002358
1-(3-chloro-4-methylthiophen-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 103406541
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5-chlorofuran-2-yl)-N-methylethanamine
CID 106692453
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine
CID 104998048
[2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(4-bromothiophen-2-yl)ethyl]hydrazine
CID 105222593
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 105002408
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylmethanamine
CID 103407340
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(5-fluoro-3-pyridinyl)-N-methylethanamine
CID 105162282
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 105157639
2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(5-methylthiophen-2-yl)ethanamine
CID 105002467

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine (CID 103406533) is 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine is CCc1nn(CC)c(CC(NC)c2scc(C)c2Cl)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine?
The InChIKey is VVMZWQQYQTYTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClN3S/c1-5-10-13(16)12(20(6-2)19-10)7-11(18-4)15-14(17)9(3)8-21-15/h8,11,18H,5-7H2,1-4H3.
What are the key properties of 2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine?
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine has a molecular weight of 390.78 g/mol, XLogP of 4.75, 6 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-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 103406533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).