N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline

C27H24BrF2N3 — CID 143316758

IUPACN-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline
SMILESC=C(Nc1c(F)cccc1F)c1cc(C)n(Cc2cc(Br)ccc2CCc2ccccc2)n1
InChIInChI=1S/C27H24BrF2N3/c1-18-15-26(19(2)31-27-24(29)9-6-10-25(27)30)32-33(18)17-22-16-23(28)14-13-21(22)12-11-20-7-4-3-5-8-20/h3-10,13-16,31H,2,11-12,17H2,1H3
InChIKeyJNGPJRRBXJTEHA-UHFFFAOYSA-N
MW508.41 g/mol
LogP7.15
Rot. Bonds8

About N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline

N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline (PubChem CID 143316758) has the molecular formula C27H24BrF2N3 and a molecular weight of 508.41 g/mol. Its IUPAC name is N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline.

Molecular Properties

Compound NameN-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline
PubChem CID143316758
Molecular FormulaC27H24BrF2N3
Molecular Weight508.41 g/mol
Exact Mass507.11
IUPAC NameN-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline
SMILESC=C(Nc1c(F)cccc1F)c1cc(C)n(Cc2cc(Br)ccc2CCc2ccccc2)n1
InChIInChI=1S/C27H24BrF2N3/c1-18-15-26(19(2)31-27-24(29)9-6-10-25(27)30)32-33(18)17-22-16-23(28)14-13-21(22)12-11-20-7-4-3-5-8-20/h3-10,13-16,31H,2,11-12,17H2,1H3
InChIKeyJNGPJRRBXJTEHA-UHFFFAOYSA-N
XLogP7.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.41
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Bromophenyl)-(1-methyl-3,5-diphenylpyrazol-4-yl)diazene
CID 168268869
(4-Bromophenyl)-(1-ethyl-3,5-diphenylpyrazol-4-yl)diazene
CID 168280476
N-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70692668
4-bromo-1-(3-fluorobenzyl)-3,5-bis(4-methylphenyl)-1H-pyrazole
CID 17025412
4-bromo-3,5-bis(3,4-dimethylphenyl)-1-(3-fluorobenzyl)-1H-pyrazole
CID 17025420
4-bromo-1-(4-ethenylbenzyl)-3,5-bis(4-fluorophenyl)-1H-pyrazole
CID 17025432
4-bromo-1-(3-fluorobenzyl)-3,5-bis(4-fluorophenyl)-1H-pyrazole
CID 17025436
4-bromo-3,5-bis(4-fluorophenyl)-1-(3-methylbenzyl)-1H-pyrazole
CID 17025544
4-bromo-3,5-bis(4-fluorophenyl)-1-(4-methylbenzyl)-1H-pyrazole
CID 17025546
4-bromo-3,5-bis(4-fluorophenyl)-1-(2-methylbenzyl)-1H-pyrazole
CID 17025568
4-bromo-3,5-bis(3,4-dimethylphenyl)-1-(2-fluorobenzyl)-1H-pyrazole
CID 17025638
4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[3-(trifluoromethyl)benzyl]-1H-pyrazole
CID 17025644

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline?
The IUPAC name of N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline (CID 143316758) is N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline.
What is the SMILES notation for N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline?
The canonical SMILES for N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline is C=C(Nc1c(F)cccc1F)c1cc(C)n(Cc2cc(Br)ccc2CCc2ccccc2)n1.
What is the InChIKey of N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline?
The InChIKey is JNGPJRRBXJTEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF2N3/c1-18-15-26(19(2)31-27-24(29)9-6-10-25(27)30)32-33(18)17-22-16-23(28)14-13-21(22)12-11-20-7-4-3-5-8-20/h3-10,13-16,31H,2,11-12,17H2,1H3.
What are the key properties of N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline?
N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline has a molecular weight of 508.41 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[[5-bromo-2-(2-phenylethyl)phenyl]methyl]-5-methylpyrazol-3-yl]ethenyl]-2,6-difluoroaniline is sourced from PubChem (CID 143316758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).