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

C13H14BrCl2N3 — CID 107788039

IUPAC4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
SMILESCCc1nn(C)cc1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H14BrCl2N3/c1-3-10-8(7-19(2)18-10)6-17-11-5-4-9(14)12(15)13(11)16/h4-5,7,17H,3,6H2,1-2H3
InChIKeyKXKNLZYQLMSKID-UHFFFAOYSA-N
MW363.09 g/mol
LogP4.66
Rot. Bonds4

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

4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 107788039) has the molecular formula C13H14BrCl2N3 and a molecular weight of 363.09 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
PubChem CID107788039
Molecular FormulaC13H14BrCl2N3
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
SMILESCCc1nn(C)cc1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C13H14BrCl2N3/c1-3-10-8(7-19(2)18-10)6-17-11-5-4-9(14)12(15)13(11)16/h4-5,7,17H,3,6H2,1-2H3
InChIKeyKXKNLZYQLMSKID-UHFFFAOYSA-N
XLogP4.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668885
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
6-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 104599955
3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline
CID 115885823
2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668796
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
1-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 112668204
2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 107533962
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 107788106
5-[(4-bromo-2,3-dichloroanilino)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 107787985

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline (CID 107788039) is 4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline is CCc1nn(C)cc1CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is KXKNLZYQLMSKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrCl2N3/c1-3-10-8(7-19(2)18-10)6-17-11-5-4-9(14)12(15)13(11)16/h4-5,7,17H,3,6H2,1-2H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 363.09 g/mol, XLogP of 4.66, 4 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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 107788039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).