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

C22H18BrN3 — CID 118736303

IUPACN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESBrc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccccc2)cc1
InChIInChI=1S/C22H18BrN3/c23-19-13-11-17(12-14-19)22-18(15-24-20-7-3-1-4-8-20)16-26(25-22)21-9-5-2-6-10-21/h1-14,16,24H,15H2
InChIKeyDATZZALLNNFVPJ-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.91
Rot. Bonds5

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

N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline (PubChem CID 118736303) has the molecular formula C22H18BrN3 and a molecular weight of 404.31 g/mol. Its IUPAC name is N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
PubChem CID118736303
Molecular FormulaC22H18BrN3
Molecular Weight404.31 g/mol
Exact Mass403.07
IUPAC NameN-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESBrc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccccc2)cc1
InChIInChI=1S/C22H18BrN3/c23-19-13-11-17(12-14-19)22-18(15-24-20-7-3-1-4-8-20)16-26(25-22)21-9-5-2-6-10-21/h1-14,16,24H,15H2
InChIKeyDATZZALLNNFVPJ-UHFFFAOYSA-N
XLogP5.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.31
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-(4-bromophenyl)-1-phenylpyrazol-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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The IUPAC name of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline (CID 118736303) is N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline.
What is the SMILES notation for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The canonical SMILES for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline is Brc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccccc2)cc1.
What is the InChIKey of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The InChIKey is DATZZALLNNFVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3/c23-19-13-11-17(12-14-19)22-18(15-24-20-7-3-1-4-8-20)16-26(25-22)21-9-5-2-6-10-21/h1-14,16,24H,15H2.
What are the key properties of N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline has a molecular weight of 404.31 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 118736303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).