3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline

C12H12BrCl2N3 — CID 113359155

IUPAC3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(Cl)c1CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H12BrCl2N3/c1-7-9(12(15)18(2)17-7)6-16-8-3-4-11(14)10(13)5-8/h3-5,16H,6H2,1-2H3
InChIKeyJGEKRUHNJHANGO-UHFFFAOYSA-N
MW349.06 g/mol
LogP4.41
Rot. Bonds3

About 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline

3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline (PubChem CID 113359155) has the molecular formula C12H12BrCl2N3 and a molecular weight of 349.06 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline
PubChem CID113359155
Molecular FormulaC12H12BrCl2N3
Molecular Weight349.06 g/mol
Exact Mass346.96
IUPAC Name3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(Cl)c1CNc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H12BrCl2N3/c1-7-9(12(15)18(2)17-7)6-16-8-3-4-11(14)10(13)5-8/h3-5,16H,6H2,1-2H3
InChIKeyJGEKRUHNJHANGO-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 107268146
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 115585074
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline
CID 115584977
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 115743352
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
CID 115585039
3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103818410
3-bromo-4-chloro-N-ethylaniline;hydrochloride
CID 68626677
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
3-chloro-4-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115628881
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 115585005
3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555926

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline (CID 113359155) is 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline is Cc1nn(C)c(Cl)c1CNc1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is JGEKRUHNJHANGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3/c1-7-9(12(15)18(2)17-7)6-16-8-3-4-11(14)10(13)5-8/h3-5,16H,6H2,1-2H3.
What are the key properties of 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline?
3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 349.06 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 113359155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).