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

C14H17Br2N3O — CID 105042971

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine
SMILESCOCCn1ncc(Br)c1C(N)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H17Br2N3O/c1-9-3-4-10(7-11(9)15)13(17)14-12(16)8-18-19(14)5-6-20-2/h3-4,7-8,13H,5-6,17H2,1-2H3
InChIKeyBRCYCYYGMHYRSL-UHFFFAOYSA-N
MW403.12 g/mol
LogP3.41
Rot. Bonds5

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

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine (PubChem CID 105042971) has the molecular formula C14H17Br2N3O and a molecular weight of 403.12 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine
PubChem CID105042971
Molecular FormulaC14H17Br2N3O
Molecular Weight403.12 g/mol
Exact Mass400.97
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine
SMILESCOCCn1ncc(Br)c1C(N)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H17Br2N3O/c1-9-3-4-10(7-11(9)15)13(17)14-12(16)8-18-19(14)5-6-20-2/h3-4,7-8,13H,5-6,17H2,1-2H3
InChIKeyBRCYCYYGMHYRSL-UHFFFAOYSA-N
XLogP3.41
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methoxy-3-methylphenyl)methanamine
CID 114659333
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977548
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-fluoro-3-methoxyphenyl)methanamine
CID 105042891
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-fluorophenyl)methanamine
CID 107995349
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,6-trimethylphenyl)methanamine
CID 105043004
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-dimethylphenyl)methyl]hydrazine
CID 105337275
(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 107946811
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dimethylphenyl)methanamine
CID 105043065
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methoxy-3-methylphenyl)methanamine
CID 114659332
[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]-2,2-dimethoxyethanamine
CID 114657527

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine (CID 105042971) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine is COCCn1ncc(Br)c1C(N)c1ccc(C)c(Br)c1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine?
The InChIKey is BRCYCYYGMHYRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2N3O/c1-9-3-4-10(7-11(9)15)13(17)14-12(16)8-18-19(14)5-6-20-2/h3-4,7-8,13H,5-6,17H2,1-2H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-4-methylphenyl)methanamine has a molecular weight of 403.12 g/mol, XLogP of 3.41, 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-bromo-4-methylphenyl)methanamine is sourced from PubChem (CID 105042971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).