3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline

C13H15BrClN3O — CID 81499785

IUPAC3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
SMILESCCc1nn(C)c(COc2c(N)cccc2Br)c1Cl
InChIInChI=1S/C13H15BrClN3O/c1-3-10-12(15)11(18(2)17-10)7-19-13-8(14)5-4-6-9(13)16/h4-6H,3,7,16H2,1-2H3
InChIKeyPWSYLSREWQHRRQ-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.56
Rot. Bonds4

About 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline

3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline (PubChem CID 81499785) has the molecular formula C13H15BrClN3O and a molecular weight of 344.64 g/mol. Its IUPAC name is 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
PubChem CID81499785
Molecular FormulaC13H15BrClN3O
Molecular Weight344.64 g/mol
Exact Mass343.01
IUPAC Name3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline
SMILESCCc1nn(C)c(COc2c(N)cccc2Br)c1Cl
InChIInChI=1S/C13H15BrClN3O/c1-3-10-12(15)11(18(2)17-10)7-19-13-8(14)5-4-6-9(13)16/h4-6H,3,7,16H2,1-2H3
InChIKeyPWSYLSREWQHRRQ-UHFFFAOYSA-N
XLogP3.56
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline?
The IUPAC name of 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline (CID 81499785) is 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline.
What is the SMILES notation for 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline?
The canonical SMILES for 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline is CCc1nn(C)c(COc2c(N)cccc2Br)c1Cl.
What is the InChIKey of 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline?
The InChIKey is PWSYLSREWQHRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3O/c1-3-10-12(15)11(18(2)17-10)7-19-13-8(14)5-4-6-9(13)16/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline?
3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline has a molecular weight of 344.64 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]aniline is sourced from PubChem (CID 81499785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).