N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine

C16H22BrN3O — CID 114647731

IUPACN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1)c1c(Br)cnn1CCOC
InChIInChI=1S/C16H22BrN3O/c1-4-18-15(13-7-5-6-12(2)10-13)16-14(17)11-19-20(16)8-9-21-3/h5-7,10-11,15,18H,4,8-9H2,1-3H3
InChIKeyXPEPDJPELQIODW-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.30
Rot. Bonds7

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

N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine (PubChem CID 114647731) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine
PubChem CID114647731
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1)c1c(Br)cnn1CCOC
InChIInChI=1S/C16H22BrN3O/c1-4-18-15(13-7-5-6-12(2)10-13)16-14(17)11-19-20(16)8-9-21-3/h5-7,10-11,15,18H,4,8-9H2,1-3H3
InChIKeyXPEPDJPELQIODW-UHFFFAOYSA-N
XLogP3.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-pyridin-4-ylmethyl]ethanamine
CID 114647235
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(3-bromophenyl)-N-methylmethanamine
CID 114647389
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylimidazol-2-yl)methyl]ethanamine
CID 114659306
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(2,5-dimethylphenyl)-N-methylmethanamine
CID 105043001
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3,4-dimethylphenyl)methyl]hydrazine
CID 105337275
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methyl]hydrazine
CID 105337364
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N,2-diethylbutan-1-amine
CID 105042924
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-5-methylphenyl)methyl]hydrazine
CID 105337269
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dimethylphenyl)methyl]hydrazine
CID 105337265
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1-(4-bromophenyl)-N-methylmethanamine
CID 114646225
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-N-ethyl-2,3-dimethylbutan-1-amine
CID 105043131
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methanamine
CID 114646785

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine (CID 114647731) is N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine is CCNC(c1cccc(C)c1)c1c(Br)cnn1CCOC.
What is the InChIKey of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine?
The InChIKey is XPEPDJPELQIODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-18-15(13-7-5-6-12(2)10-13)16-14(17)11-19-20(16)8-9-21-3/h5-7,10-11,15,18H,4,8-9H2,1-3H3.
What are the key properties of N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine?
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine has a molecular weight of 352.28 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 114647731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).