4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline

C23H20BrN3 — CID 66560259

IUPAC4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrN3/c1-17-7-9-18(10-8-17)23-19(15-25-21-13-11-20(24)12-14-21)16-27(26-23)22-5-3-2-4-6-22/h2-14,16,25H,15H2,1H3
InChIKeyJEYNJUMNOOUUDG-UHFFFAOYSA-N
MW418.34 g/mol
LogP6.22
Rot. Bonds5

About 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline

4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline (PubChem CID 66560259) has the molecular formula C23H20BrN3 and a molecular weight of 418.34 g/mol. Its IUPAC name is 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
PubChem CID66560259
Molecular FormulaC23H20BrN3
Molecular Weight418.34 g/mol
Exact Mass417.08
IUPAC Name4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H20BrN3/c1-17-7-9-18(10-8-17)23-19(15-25-21-13-11-20(24)12-14-21)16-27(26-23)22-5-3-2-4-6-22/h2-14,16,25H,15H2,1H3
InChIKeyJEYNJUMNOOUUDG-UHFFFAOYSA-N
XLogP6.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline (CID 66560259) is 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline is Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The InChIKey is JEYNJUMNOOUUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3/c1-17-7-9-18(10-8-17)23-19(15-25-21-13-11-20(24)12-14-21)16-27(26-23)22-5-3-2-4-6-22/h2-14,16,25H,15H2,1H3.
What are the key properties of 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline has a molecular weight of 418.34 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 66560259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).