2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine

C14H16Br2ClN3 — CID 107946702

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)c1ccc(Br)cc1Br
InChIInChI=1S/C14H16Br2ClN3/c1-8-11(14(17)20(3)19-8)7-13(18-2)10-5-4-9(15)6-12(10)16/h4-6,13,18H,7H2,1-3H3
InChIKeyJBLPSVQHVMYNJR-UHFFFAOYSA-N
MW421.56 g/mol
LogP4.41
Rot. Bonds4

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine (PubChem CID 107946702) has the molecular formula C14H16Br2ClN3 and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
PubChem CID107946702
Molecular FormulaC14H16Br2ClN3
Molecular Weight421.56 g/mol
Exact Mass418.94
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
SMILESCNC(Cc1c(C)nn(C)c1Cl)c1ccc(Br)cc1Br
InChIInChI=1S/C14H16Br2ClN3/c1-8-11(14(17)20(3)19-8)7-13(18-2)10-5-4-9(15)6-12(10)16/h4-6,13,18H,7H2,1-3H3
InChIKeyJBLPSVQHVMYNJR-UHFFFAOYSA-N
XLogP4.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034943
1-(2-bromo-4-chlorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 107995113
1-(4-bromo-2-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 114906337
1-(2-bromo-5-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034877
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromophenyl)ethanol
CID 115832431
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(2-methyl-3-pyridinyl)ethanamine
CID 105180268
1-(4-chloro-2,5-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034948
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946154
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 105180440
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dimethylpyrazol-3-yl)-N-methylethanamine
CID 105180408
1-(2,4-dibromophenyl)-2-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 107946163
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 104996861

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine (CID 107946702) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine is CNC(Cc1c(C)nn(C)c1Cl)c1ccc(Br)cc1Br.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine?
The InChIKey is JBLPSVQHVMYNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2ClN3/c1-8-11(14(17)20(3)19-8)7-13(18-2)10-5-4-9(15)6-12(10)16/h4-6,13,18H,7H2,1-3H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine has a molecular weight of 421.56 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine is sourced from PubChem (CID 107946702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).