1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine

C14H16BrCl2N3O — CID 114646758

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOCCn1ncc(Br)c1C(N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16BrCl2N3O/c1-21-5-4-20-14(11(15)8-19-20)13(18)6-9-2-3-10(16)7-12(9)17/h2-3,7-8,13H,4-6,18H2,1H3
InChIKeyDUDQPJYKFKBDJY-UHFFFAOYSA-N
MW393.11 g/mol
LogP3.84
Rot. Bonds6

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 114646758) has the molecular formula C14H16BrCl2N3O and a molecular weight of 393.11 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine
PubChem CID114646758
Molecular FormulaC14H16BrCl2N3O
Molecular Weight393.11 g/mol
Exact Mass390.99
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOCCn1ncc(Br)c1C(N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H16BrCl2N3O/c1-21-5-4-20-14(11(15)8-19-20)13(18)6-9-2-3-10(16)7-12(9)17/h2-3,7-8,13H,4-6,18H2,1H3
InChIKeyDUDQPJYKFKBDJY-UHFFFAOYSA-N
XLogP3.84
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.11
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4-dichlorophenyl)methyl]hydrazine
CID 105337278
2-(2-bromophenyl)-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]ethanamine
CID 114650067
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-chlorophenyl)sulfanylethanamine
CID 114656258
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2-methoxyethoxy)ethanamine
CID 114032989
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-2-fluorophenyl)methanol
CID 114643608
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3-fluorophenyl)ethanamine
CID 114648281
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-fluorophenyl)methanamine
CID 107995349
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]nonan-1-amine
CID 105043060
(3-bromo-5-chlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 107946811
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(2-chlorophenyl)ethanamine
CID 114649028
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]but-3-en-1-amine
CID 114660808
2-(2,4-dichlorophenyl)-1-(1,4-dimethylpyrazol-5-yl)ethanamine
CID 112742305

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine (CID 114646758) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine is COCCn1ncc(Br)c1C(N)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is DUDQPJYKFKBDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrCl2N3O/c1-21-5-4-20-14(11(15)8-19-20)13(18)6-9-2-3-10(16)7-12(9)17/h2-3,7-8,13H,4-6,18H2,1H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine has a molecular weight of 393.11 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 114646758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).