2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine

C15H18Br2FN3 — CID 104998054

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine
SMILESCCn1nc(C)c(Br)c1CC(NC)c1cccc(F)c1Br
InChIInChI=1S/C15H18Br2FN3/c1-4-21-13(14(16)9(2)20-21)8-12(19-3)10-6-5-7-11(18)15(10)17/h5-7,12,19H,4,8H2,1-3H3
InChIKeyKPZGKZJJQXKZOV-UHFFFAOYSA-N
MW419.14 g/mol
LogP4.38
Rot. Bonds5

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine (PubChem CID 104998054) has the molecular formula C15H18Br2FN3 and a molecular weight of 419.14 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine
PubChem CID104998054
Molecular FormulaC15H18Br2FN3
Molecular Weight419.14 g/mol
Exact Mass416.99
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine
SMILESCCn1nc(C)c(Br)c1CC(NC)c1cccc(F)c1Br
InChIInChI=1S/C15H18Br2FN3/c1-4-21-13(14(16)9(2)20-21)8-12(19-3)10-6-5-7-11(18)15(10)17/h5-7,12,19H,4,8H2,1-3H3
InChIKeyKPZGKZJJQXKZOV-UHFFFAOYSA-N
XLogP4.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-3-fluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 104998655
1-(2-bromo-3-methylphenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 107985122
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(2-fluorophenyl)-N-methylpropan-1-amine
CID 79434400
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-6-fluorophenyl)ethyl]hydrazine
CID 105280339
1-(3-bromo-2-fluorophenyl)-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N-methylethanamine
CID 107953244
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 79516829
2-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-hydrazinylethyl]aniline
CID 105223757
1-(2-bromo-3-fluorophenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025271
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine
CID 104998048
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-methylphenyl)ethanamine
CID 107985117
1-(2-bromo-3-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830097
1-(2-bromo-3,4-difluorophenyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanol
CID 107538503

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine (CID 104998054) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine is CCn1nc(C)c(Br)c1CC(NC)c1cccc(F)c1Br.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine?
The InChIKey is KPZGKZJJQXKZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2FN3/c1-4-21-13(14(16)9(2)20-21)8-12(19-3)10-6-5-7-11(18)15(10)17/h5-7,12,19H,4,8H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine has a molecular weight of 419.14 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 104998054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).