2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine

C12H12BrClFN3 — CID 84609485

IUPAC2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
SMILESCn1nc(CCN)c(Br)c1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H12BrClFN3/c1-18-12(11(13)10(17-18)4-5-16)8-6-7(14)2-3-9(8)15/h2-3,6H,4-5,16H2,1H3
InChIKeyQJXOUAIAQIUQNT-UHFFFAOYSA-N
MW332.60 g/mol
LogP3.14
Rot. Bonds3

About 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine

2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine (PubChem CID 84609485) has the molecular formula C12H12BrClFN3 and a molecular weight of 332.60 g/mol. Its IUPAC name is 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
PubChem CID84609485
Molecular FormulaC12H12BrClFN3
Molecular Weight332.60 g/mol
Exact Mass330.99
IUPAC Name2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
SMILESCn1nc(CCN)c(Br)c1-c1cc(Cl)ccc1F
InChIInChI=1S/C12H12BrClFN3/c1-18-12(11(13)10(17-18)4-5-16)8-6-7(14)2-3-9(8)15/h2-3,6H,4-5,16H2,1H3
InChIKeyQJXOUAIAQIUQNT-UHFFFAOYSA-N
XLogP3.14
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 84609484
[4-bromo-5-(2,4-dichlorophenyl)-1-methylpyrazol-3-yl]methanamine
CID 84610147
2-[5-bromo-4-(5-chloro-2-fluorophenyl)-1-methylimidazol-2-yl]ethanamine
CID 84609508
2-[4-bromo-1-methyl-5-(2,4,6-trimethylphenyl)pyrazol-3-yl]ethanamine
CID 84604966
2-[4-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-3-yl]ethanamine
CID 84611451
1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine
CID 84609488
2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylimidazol-2-yl]ethanol
CID 84609648
2-[5-(5-bromo-2-fluorophenyl)-1,4-dimethylpyrazol-3-yl]acetic acid
CID 84607458
3-(5-bromo-2-fluorophenyl)-4-ethyl-1-methylpyrazol-5-amine
CID 43670812
2-[5-(2,5-difluorophenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82476618
2-[5-(5-chloro-2-fluorophenyl)-3-methyl-1,2-oxazol-4-yl]ethanamine
CID 82482086
3-[4-bromo-5-(3-fluorophenyl)-1-methylpyrazol-3-yl]propanoic acid
CID 84607468

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine?
The IUPAC name of 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine (CID 84609485) is 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine.
What is the SMILES notation for 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine?
The canonical SMILES for 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine is Cn1nc(CCN)c(Br)c1-c1cc(Cl)ccc1F.
What is the InChIKey of 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine?
The InChIKey is QJXOUAIAQIUQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFN3/c1-18-12(11(13)10(17-18)4-5-16)8-6-7(14)2-3-9(8)15/h2-3,6H,4-5,16H2,1H3.
What are the key properties of 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine?
2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine has a molecular weight of 332.60 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-(5-chloro-2-fluorophenyl)-1-methylpyrazol-3-yl]ethanamine is sourced from PubChem (CID 84609485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).