4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

C12H12BrCl2N3 — CID 107787459

IUPAC4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccnn1C
InChIInChI=1S/C12H12BrCl2N3/c1-7(10-5-6-16-18(10)2)17-9-4-3-8(13)11(14)12(9)15/h3-7,17H,1-2H3
InChIKeyGBDLZOZRXUCIKU-UHFFFAOYSA-N
MW349.06 g/mol
LogP4.66
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 107787459) has the molecular formula C12H12BrCl2N3 and a molecular weight of 349.06 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID107787459
Molecular FormulaC12H12BrCl2N3
Molecular Weight349.06 g/mol
Exact Mass346.96
IUPAC Name4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccnn1C
InChIInChI=1S/C12H12BrCl2N3/c1-7(10-5-6-16-18(10)2)17-9-4-3-8(13)11(14)12(9)15/h3-7,17H,1-2H3
InChIKeyGBDLZOZRXUCIKU-UHFFFAOYSA-N
XLogP4.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.06
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757432
2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106758070
2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756879
6-chloro-2-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114049325
2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757879
5-bromo-2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114051921
3-chloro-2-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756818
4-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756876
2,4-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756779
3-chloro-4-[1-(2-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 107807141
4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline
CID 114001608
6-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 106758003

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (CID 107787459) is 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is CC(Nc1ccc(Br)c(Cl)c1Cl)c1ccnn1C.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is GBDLZOZRXUCIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3/c1-7(10-5-6-16-18(10)2)17-9-4-3-8(13)11(14)12(9)15/h3-7,17H,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 349.06 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 107787459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).