1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine

C14H17BrClN3 — CID 115822078

IUPAC1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
SMILESCCn1cc(CC(NC)c2ccc(Br)cc2Cl)cn1
InChIInChI=1S/C14H17BrClN3/c1-3-19-9-10(8-18-19)6-14(17-2)12-5-4-11(15)7-13(12)16/h4-5,7-9,14,17H,3,6H2,1-2H3
InChIKeyUITXVYHAQJVNNX-UHFFFAOYSA-N
MW342.67 g/mol
LogP3.82
Rot. Bonds5

About 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine

1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine (PubChem CID 115822078) has the molecular formula C14H17BrClN3 and a molecular weight of 342.67 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
PubChem CID115822078
Molecular FormulaC14H17BrClN3
Molecular Weight342.67 g/mol
Exact Mass341.03
IUPAC Name1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
SMILESCCn1cc(CC(NC)c2ccc(Br)cc2Cl)cn1
InChIInChI=1S/C14H17BrClN3/c1-3-19-9-10(8-18-19)6-14(17-2)12-5-4-11(15)7-13(12)16/h4-5,7-9,14,17H,3,6H2,1-2H3
InChIKeyUITXVYHAQJVNNX-UHFFFAOYSA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822076
[1-(2,4-dichlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]hydrazine
CID 105291296
1-(2,4-dibromophenyl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 107945297
1-(2-bromo-3,4-difluorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 107539079
[1-(2,5-dibromophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]hydrazine
CID 105291385
1-(4-bromo-2-chlorophenyl)-2-(5-bromo-2-pyridinyl)-N-methylethanamine
CID 105036045
1-(4-bromo-2-chlorophenyl)-2-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107892172
1-(4-bromo-2-chlorophenyl)-N-methyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002924
2-(1-ethylpyrazol-4-yl)-1-(4-fluorophenyl)-N-methylethanamine
CID 55041100
N-[1-(4-bromo-3-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethyl]propan-1-amine
CID 115822956
2-(1-ethylpyrazol-4-yl)-N-methyl-1-thiophen-2-ylethanamine
CID 62127681
1-(4-bromo-2-chlorophenyl)-N-methyl-2-(4-nitrophenyl)ethanamine
CID 61063781

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine (CID 115822078) is 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine is CCn1cc(CC(NC)c2ccc(Br)cc2Cl)cn1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
The InChIKey is UITXVYHAQJVNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3/c1-3-19-9-10(8-18-19)6-14(17-2)12-5-4-11(15)7-13(12)16/h4-5,7-9,14,17H,3,6H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine?
1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine has a molecular weight of 342.67 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 115822078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).