1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine

C14H17BrClN3O — CID 105035188

IUPAC1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine
SMILESCOc1cc(Br)ccc1C(N)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C14H17BrClN3O/c1-8-11(14(16)19(2)18-8)7-12(17)10-5-4-9(15)6-13(10)20-3/h4-6,12H,7,17H2,1-3H3
InChIKeySTPZWKVPIFZCAU-UHFFFAOYSA-N
MW358.67 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine

1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine (PubChem CID 105035188) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine
PubChem CID105035188
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine
SMILESCOc1cc(Br)ccc1C(N)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C14H17BrClN3O/c1-8-11(14(16)19(2)18-8)7-12(17)10-5-4-9(15)6-13(10)20-3/h4-6,12H,7,17H2,1-3H3
InChIKeySTPZWKVPIFZCAU-UHFFFAOYSA-N
XLogP3.40
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 102946771
1-(5-bromo-3-pyridinyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine
CID 113470316
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromophenyl)ethanol
CID 115832431
1-(3-bromo-2-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine
CID 105035077
1-(4-bromo-2-methoxyphenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 115369457
2-(4-bromo-2-chlorophenyl)-1-(4-bromo-2-methoxyphenyl)ethanamine
CID 105038050
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
1-[4-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanol
CID 102948392
(1S)-1-[5-bromo-2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 104862018
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946702
1-(4-bromo-2-methoxyphenyl)-2-(5-bromo-2-methoxyphenyl)ethanamine
CID 115817615
1-(4-bromo-2-methoxyphenyl)-2-(3,5-dimethylphenyl)ethanamine
CID 115800843

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine (CID 105035188) is 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine is COc1cc(Br)ccc1C(N)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine?
The InChIKey is STPZWKVPIFZCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c1-8-11(14(16)19(2)18-8)7-12(17)10-5-4-9(15)6-13(10)20-3/h4-6,12H,7,17H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine?
1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine has a molecular weight of 358.67 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 105035188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).