4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline

C22H18BrN3 — CID 118736304

IUPAC4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline
SMILESBrc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3/c23-19-11-13-20(14-12-19)24-15-18-16-26(21-9-5-2-6-10-21)25-22(18)17-7-3-1-4-8-17/h1-14,16,24H,15H2
InChIKeyFQMHZYUWCLAMFC-UHFFFAOYSA-N
MW404.31 g/mol
LogP5.91
Rot. Bonds5

About 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline

4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline (PubChem CID 118736304) has the molecular formula C22H18BrN3 and a molecular weight of 404.31 g/mol. Its IUPAC name is 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline
PubChem CID118736304
Molecular FormulaC22H18BrN3
Molecular Weight404.31 g/mol
Exact Mass403.07
IUPAC Name4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline
SMILESBrc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3/c23-19-11-13-20(14-12-19)24-15-18-16-26(21-9-5-2-6-10-21)25-22(18)17-7-3-1-4-8-17/h1-14,16,24H,15H2
InChIKeyFQMHZYUWCLAMFC-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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline (CID 118736304) is 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline is Brc1ccc(NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline?
The InChIKey is FQMHZYUWCLAMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3/c23-19-11-13-20(14-12-19)24-15-18-16-26(21-9-5-2-6-10-21)25-22(18)17-7-3-1-4-8-17/h1-14,16,24H,15H2.
What are the key properties of 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline?
4-bromo-N-[(1,3-diphenylpyrazol-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 4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 118736304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).