[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine

C16H22BrN3O — CID 105043004

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine
SMILESCOCCn1ncc(Br)c1C(N)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H22BrN3O/c1-10-7-11(2)14(12(3)8-10)15(18)16-13(17)9-19-20(16)5-6-21-4/h7-9,15H,5-6,18H2,1-4H3
InChIKeyVJIPHHKUSHGFKZ-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.27
Rot. Bonds5

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine (PubChem CID 105043004) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine
PubChem CID105043004
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine
SMILESCOCCn1ncc(Br)c1C(N)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H22BrN3O/c1-10-7-11(2)14(12(3)8-10)15(18)16-13(17)9-19-20(16)5-6-21-4/h7-9,15H,5-6,18H2,1-4H3
InChIKeyVJIPHHKUSHGFKZ-UHFFFAOYSA-N
XLogP3.27
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine
CID 105042971
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977548
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methoxy-3-methylphenyl)methanamine
CID 114659333
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanamine
CID 114657527
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dimethylphenyl)methanamine
CID 105043065
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 105184289
(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 107946811
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propylpentan-1-amine
CID 105043059
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-2-methylphenyl)methanamine
CID 107103101
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-methoxyethoxy)ethanamine
CID 114032989
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]nonan-1-amine
CID 105043060
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042891

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine (CID 105043004) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine is COCCn1ncc(Br)c1C(N)c1c(C)cc(C)cc1C.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine?
The InChIKey is VJIPHHKUSHGFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-10-7-11(2)14(12(3)8-10)15(18)16-13(17)9-19-20(16)5-6-21-4/h7-9,15H,5-6,18H2,1-4H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine has a molecular weight of 352.28 g/mol, XLogP of 3.27, 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]-(2,4,6-trimethylphenyl)methanamine is sourced from PubChem (CID 105043004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).