2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine

C13H15BrClN3 — CID 116818615

IUPAC2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1nn(-c2ccc(Cl)cc2C)cc1Br
InChIInChI=1S/C13H15BrClN3/c1-9-7-10(15)3-4-13(9)18-8-11(14)12(17-18)5-6-16-2/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyFASHYRQESPSRSM-UHFFFAOYSA-N
MW328.64 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine

2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine (PubChem CID 116818615) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine
PubChem CID116818615
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine
SMILESCNCCc1nn(-c2ccc(Cl)cc2C)cc1Br
InChIInChI=1S/C13H15BrClN3/c1-9-7-10(15)3-4-13(9)18-8-11(14)12(17-18)5-6-16-2/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyFASHYRQESPSRSM-UHFFFAOYSA-N
XLogP3.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine 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-[4-bromo-1-(5-chloro-2-methylphenyl)pyrazol-3-yl]ethanol
CID 116818796
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile
CID 116818873
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 116818670
1-[4-bromo-1-(3-chloro-4-fluorophenyl)pyrazol-3-yl]-N-methylmethanamine
CID 116818643
1-(4-chloro-2-methylphenyl)-4-methyltriazole
CID 118286812
1-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 84760315
1-[4-chloro-1-(2-methylphenyl)pyrazol-3-yl]-N-methylmethanamine
CID 83896833
2-[5-(2-bromo-4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 114025393
1-(4-chloro-2-methylphenyl)-4-(fluoromethyl)triazole;ethane
CID 145240874
1-[1-(2,5-dichlorophenyl)-3-methylpyrazol-4-yl]-N-methylmethanamine
CID 84617873
2-[4-(4-chloropyrazol-1-yl)-3-methylphenyl]ethanamine
CID 63815374
N-[[1-(4-chloro-2-methylphenyl)triazol-4-yl]methyl]-2-methoxyethanamine
CID 66205470

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine?
The IUPAC name of 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine (CID 116818615) is 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine is CNCCc1nn(-c2ccc(Cl)cc2C)cc1Br.
What is the InChIKey of 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine?
The InChIKey is FASHYRQESPSRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-9-7-10(15)3-4-13(9)18-8-11(14)12(17-18)5-6-16-2/h3-4,7-8,16H,5-6H2,1-2H3.
What are the key properties of 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine?
2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine has a molecular weight of 328.64 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(4-chloro-2-methylphenyl)pyrazol-3-yl]-N-methylethanamine is sourced from PubChem (CID 116818615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).