[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine

C13H14Br3N3O — CID 107977548

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
SMILESCOCCn1ncc(Br)c1C(N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H14Br3N3O/c1-20-3-2-19-13(11(16)7-18-19)12(17)8-4-9(14)6-10(15)5-8/h4-7,12H,2-3,17H2,1H3
InChIKeyLVUGPUFNJUCNOX-UHFFFAOYSA-N
MW467.99 g/mol
LogP3.87
Rot. Bonds5

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine (PubChem CID 107977548) has the molecular formula C13H14Br3N3O and a molecular weight of 467.99 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
PubChem CID107977548
Molecular FormulaC13H14Br3N3O
Molecular Weight467.99 g/mol
Exact Mass464.87
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
SMILESCOCCn1ncc(Br)c1C(N)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H14Br3N3O/c1-20-3-2-19-13(11(16)7-18-19)12(17)8-4-9(14)6-10(15)5-8/h4-7,12H,2-3,17H2,1H3
InChIKeyLVUGPUFNJUCNOX-UHFFFAOYSA-N
XLogP3.87
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 107946811
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977808
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine
CID 105042971
(4-bromo-1-ethylpyrazol-5-yl)-(3,5-dibromophenyl)methanamine
CID 107977457
(3-bromo-5-methylphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054566
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methoxy-3-methylphenyl)methanamine
CID 114659333
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine
CID 105043004
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-fluorophenyl)methanamine
CID 107995349
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042891
(4-bromo-1-propylpyrazol-5-yl)-(3,5-dimethoxyphenyl)methanamine
CID 105041471
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
CID 114657527
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-methoxyethoxy)ethanamine
CID 114032989

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine (CID 107977548) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine is COCCn1ncc(Br)c1C(N)c1cc(Br)cc(Br)c1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine?
The InChIKey is LVUGPUFNJUCNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3N3O/c1-20-3-2-19-13(11(16)7-18-19)12(17)8-4-9(14)6-10(15)5-8/h4-7,12H,2-3,17H2,1H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine has a molecular weight of 467.99 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine is sourced from PubChem (CID 107977548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).