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

C22H17BrClN3 — CID 66560257

IUPAC4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrClN3/c23-18-8-12-20(13-9-18)25-14-17-15-27(21-4-2-1-3-5-21)26-22(17)16-6-10-19(24)11-7-16/h1-13,15,25H,14H2
InChIKeySWUBMYGOFVKITP-UHFFFAOYSA-N
MW438.76 g/mol
LogP6.57
Rot. Bonds5

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

4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline (PubChem CID 66560257) has the molecular formula C22H17BrClN3 and a molecular weight of 438.76 g/mol. Its IUPAC name is 4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
PubChem CID66560257
Molecular FormulaC22H17BrClN3
Molecular Weight438.76 g/mol
Exact Mass437.03
IUPAC Name4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline
SMILESClc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H17BrClN3/c23-18-8-12-20(13-9-18)25-14-17-15-27(21-4-2-1-3-5-21)26-22(17)16-6-10-19(24)11-7-16/h1-13,15,25H,14H2
InChIKeySWUBMYGOFVKITP-UHFFFAOYSA-N
XLogP6.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.76
LogP ≤ 56.57
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-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline (CID 66560257) is 4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline is Clc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
The InChIKey is SWUBMYGOFVKITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3/c23-18-8-12-20(13-9-18)25-14-17-15-27(21-4-2-1-3-5-21)26-22(17)16-6-10-19(24)11-7-16/h1-13,15,25H,14H2.
What are the key properties of 4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline?
4-bromo-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline has a molecular weight of 438.76 g/mol, XLogP of 6.57, 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-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 66560257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).