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

C14H16BrClFN3 — CID 104996861

IUPAC1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)c1ccc(F)cc1Br
InChIInChI=1S/C14H16BrClFN3/c1-8-14(16)13(20(3)19-8)7-12(18-2)10-5-4-9(17)6-11(10)15/h4-6,12,18H,7H2,1-3H3
InChIKeyLVGCXBVRCYWEIC-UHFFFAOYSA-N
MW360.66 g/mol
LogP3.79
Rot. Bonds4

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

1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine (PubChem CID 104996861) has the molecular formula C14H16BrClFN3 and a molecular weight of 360.66 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
PubChem CID104996861
Molecular FormulaC14H16BrClFN3
Molecular Weight360.66 g/mol
Exact Mass359.02
IUPAC Name1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)c1ccc(F)cc1Br
InChIInChI=1S/C14H16BrClFN3/c1-8-14(16)13(20(3)19-8)7-12(18-2)10-5-4-9(17)6-11(10)15/h4-6,12,18H,7H2,1-3H3
InChIKeyLVGCXBVRCYWEIC-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.66
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 104996816
1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 106857916
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 104996756
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-chloro-2-methoxyphenyl)-N-methylethanamine
CID 104996528
1-(2-bromo-5-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034877
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946154
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 81270097
1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 114330434
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 104996562
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-ethoxyphenyl)-N-methylethanamine
CID 115533934
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946702
1-(2-bromo-4-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034943

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine (CID 104996861) is 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine is CNC(Cc1c(Cl)c(C)nn1C)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine?
The InChIKey is LVGCXBVRCYWEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFN3/c1-8-14(16)13(20(3)19-8)7-12(18-2)10-5-4-9(17)6-11(10)15/h4-6,12,18H,7H2,1-3H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine?
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine has a molecular weight of 360.66 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 104996861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).