1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine

C15H20BrN3O — CID 65326686

IUPAC1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1cnn(Cc2cc(OC)ccc2Br)c1
InChIInChI=1S/C15H20BrN3O/c1-4-17-11(2)13-8-18-19(10-13)9-12-7-14(20-3)5-6-15(12)16/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeyMCIOWXUGMNMSNG-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.37
Rot. Bonds6

About 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine

1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine (PubChem CID 65326686) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
PubChem CID65326686
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1cnn(Cc2cc(OC)ccc2Br)c1
InChIInChI=1S/C15H20BrN3O/c1-4-17-11(2)13-8-18-19(10-13)9-12-7-14(20-3)5-6-15(12)16/h5-8,10-11,17H,4,9H2,1-3H3
InChIKeyMCIOWXUGMNMSNG-UHFFFAOYSA-N
XLogP3.37
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 65326734
1-[(2-bromo-5-methoxyphenyl)methyl]-4-chloropyrazole
CID 65326515
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 62731055
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65327267
1-[1-[(2-bromo-5-fluorophenyl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 62731601
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 65326635
N-ethyl-1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethanamine
CID 62730873
1-(2-bromo-5-methoxyphenyl)-N-ethylpropan-2-amine
CID 65325217
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
[(2-bromo-5-methoxyphenyl)-(1-ethylpyrazol-4-yl)methyl]hydrazine
CID 105289879
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 65323834
1-[1-[(2-bromophenyl)methyl]pyrazol-4-yl]-N-ethylpropan-1-amine
CID 55109411

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine (CID 65326686) is 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine is CCNC(C)c1cnn(Cc2cc(OC)ccc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
The InChIKey is MCIOWXUGMNMSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-4-17-11(2)13-8-18-19(10-13)9-12-7-14(20-3)5-6-15(12)16/h5-8,10-11,17H,4,9H2,1-3H3.
What are the key properties of 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine?
1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine has a molecular weight of 338.25 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 65326686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).