4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline

C23H17BrF3N3 — CID 118736305

IUPAC4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrF3N3/c24-19-10-12-20(13-11-19)28-14-17-15-30(21-4-2-1-3-5-21)29-22(17)16-6-8-18(9-7-16)23(25,26)27/h1-13,15,28H,14H2
InChIKeyJULVJQCOQXMCEC-UHFFFAOYSA-N
MW472.31 g/mol
LogP6.93
Rot. Bonds5

About 4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline

4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline (PubChem CID 118736305) has the molecular formula C23H17BrF3N3 and a molecular weight of 472.31 g/mol. Its IUPAC name is 4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
PubChem CID118736305
Molecular FormulaC23H17BrF3N3
Molecular Weight472.31 g/mol
Exact Mass471.06
IUPAC Name4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrF3N3/c24-19-10-12-20(13-11-19)28-14-17-15-30(21-4-2-1-3-5-21)29-22(17)16-6-8-18(9-7-16)23(25,26)27/h1-13,15,28H,14H2
InChIKeyJULVJQCOQXMCEC-UHFFFAOYSA-N
XLogP6.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.31
LogP ≤ 56.93
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-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline (CID 118736305) is 4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline is FC(F)(F)c1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline?
The InChIKey is JULVJQCOQXMCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF3N3/c24-19-10-12-20(13-11-19)28-14-17-15-30(21-4-2-1-3-5-21)29-22(17)16-6-8-18(9-7-16)23(25,26)27/h1-13,15,28H,14H2.
What are the key properties of 4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline?
4-bromo-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline has a molecular weight of 472.31 g/mol, XLogP of 6.93, 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-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 118736305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).