5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole

C12H12BrClN2O — CID 103002806

IUPAC5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole
SMILESCn1nccc1CCOc1cc(Br)ccc1Cl
InChIInChI=1S/C12H12BrClN2O/c1-16-10(4-6-15-16)5-7-17-12-8-9(13)2-3-11(12)14/h2-4,6,8H,5,7H2,1H3
InChIKeyOWJATJQHQSZTAW-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.46
Rot. Bonds4

About 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole

5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole (PubChem CID 103002806) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole
PubChem CID103002806
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole
SMILESCn1nccc1CCOc1cc(Br)ccc1Cl
InChIInChI=1S/C12H12BrClN2O/c1-16-10(4-6-15-16)5-7-17-12-8-9(13)2-3-11(12)14/h2-4,6,8H,5,7H2,1H3
InChIKeyOWJATJQHQSZTAW-UHFFFAOYSA-N
XLogP3.46
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(2,5-dichlorophenoxy)ethyl]-1-methylpyrazole
CID 103016138
(1S)-1-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanamine
CID 102999821
4-bromo-3-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 103009202
(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003827
5-[2-(2,5-dimethylphenoxy)ethyl]-1-methylpyrazole
CID 103016135
1-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102999897
1-[3-chloro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]-N-methylethanamine
CID 102999983
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319
5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103003791
N-[[5-chloro-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]methyl]ethanamine
CID 102999589
5-[2-[2-(chloromethyl)-4-methoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003740
(1R)-1-[3-methyl-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]ethanol
CID 103003603

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole?
The IUPAC name of 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole (CID 103002806) is 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole.
What is the SMILES notation for 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole?
The canonical SMILES for 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole is Cn1nccc1CCOc1cc(Br)ccc1Cl.
What is the InChIKey of 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole?
The InChIKey is OWJATJQHQSZTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-16-10(4-6-15-16)5-7-17-12-8-9(13)2-3-11(12)14/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole?
5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole has a molecular weight of 315.60 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromo-2-chlorophenoxy)ethyl]-1-methylpyrazole is sourced from PubChem (CID 103002806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).