1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine

C16H22BrN3O — CID 105043001

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)ccc1C)c1c(Br)cnn1CCOC
InChIInChI=1S/C16H22BrN3O/c1-11-5-6-12(2)13(9-11)15(18-3)16-14(17)10-19-20(16)7-8-21-4/h5-6,9-10,15,18H,7-8H2,1-4H3
InChIKeyHTUKOKKEFZLFFT-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.22
Rot. Bonds6

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine (PubChem CID 105043001) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine
PubChem CID105043001
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine
SMILESCNC(c1cc(C)ccc1C)c1c(Br)cnn1CCOC
InChIInChI=1S/C16H22BrN3O/c1-11-5-6-12(2)13(9-11)15(18-3)16-14(17)10-19-20(16)7-8-21-4/h5-6,9-10,15,18H,7-8H2,1-4H3
InChIKeyHTUKOKKEFZLFFT-UHFFFAOYSA-N
XLogP3.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine
CID 105054590
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylfuran-3-yl)-N-methylmethanamine
CID 105042933
1-(5-bromo-2-methylphenyl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041545
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4-bromophenyl)-N-methylmethanamine
CID 114646225
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylphenyl)methyl]hydrazine
CID 105200540
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3-bromophenyl)-N-methylmethanamine
CID 114647389
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylpyrazol-3-yl)-N-methylmethanamine
CID 105184316
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3,5-difluorophenyl)-N-methylmethanamine
CID 114648781
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-bromo-4-methylphenyl)methanol
CID 114637670
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,5-dimethylphenyl)ethanol
CID 115835849
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-dimethylphenyl)methyl]hydrazine
CID 105337275
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 105184314

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine (CID 105043001) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine is CNC(c1cc(C)ccc1C)c1c(Br)cnn1CCOC.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine?
The InChIKey is HTUKOKKEFZLFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-11-5-6-12(2)13(9-11)15(18-3)16-14(17)10-19-20(16)7-8-21-4/h5-6,9-10,15,18H,7-8H2,1-4H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine has a molecular weight of 352.28 g/mol, XLogP of 3.22, 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]-1-(2,5-dimethylphenyl)-N-methylmethanamine is sourced from PubChem (CID 105043001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).