5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

C12H14BrN3O — CID 54968251

IUPAC5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCOc1ccc(Br)cc1NC(C)c1ccn[nH]1
InChIInChI=1S/C12H14BrN3O/c1-8(10-5-6-14-16-10)15-11-7-9(13)3-4-12(11)17-2/h3-8,15H,1-2H3,(H,14,16)
InChIKeyHZNWRKTWKCDVDS-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.35
Rot. Bonds4

About 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline

5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (PubChem CID 54968251) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
PubChem CID54968251
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
SMILESCOc1ccc(Br)cc1NC(C)c1ccn[nH]1
InChIInChI=1S/C12H14BrN3O/c1-8(10-5-6-14-16-10)15-11-7-9(13)3-4-12(11)17-2/h3-8,15H,1-2H3,(H,14,16)
InChIKeyHZNWRKTWKCDVDS-UHFFFAOYSA-N
XLogP3.35
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methoxy-3-[1-(1H-pyrazol-5-yl)ethylamino]benzoic acid
CID 63743971
3,4-dimethoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881496
4-bromo-2-ethyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 81291827
1-(3-bromo-4-methoxyphenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 54881812
5-bromo-2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]aniline
CID 63455888
2,5-difluoro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60972171
2,5-dimethyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60973136
(1R)-1-(4-bromophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81355261
N-[1-(1-benzothiophen-2-yl)ethyl]-5-bromo-2-methoxyaniline
CID 114909841
5-chloro-2-methyl-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 60971531
(1R)-1-(3-bromophenyl)-N-[1-(1H-pyrazol-5-yl)ethyl]ethanamine
CID 81371761
methyl 3-(5-bromo-2-methoxyanilino)-2-methylbutanoate
CID 79391329

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The IUPAC name of 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline (CID 54968251) is 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The canonical SMILES for 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is COc1ccc(Br)cc1NC(C)c1ccn[nH]1.
What is the InChIKey of 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
The InChIKey is HZNWRKTWKCDVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8(10-5-6-14-16-10)15-11-7-9(13)3-4-12(11)17-2/h3-8,15H,1-2H3,(H,14,16).
What are the key properties of 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline?
5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline has a molecular weight of 296.17 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[1-(1H-pyrazol-5-yl)ethyl]aniline is sourced from PubChem (CID 54968251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).