3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

C25H21BrFN3O2 — CID 19409574

IUPAC3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(COc3cccc(Br)c3)c2)nn1Cc1ccccc1F
InChIInChI=1S/C25H21BrFN3O2/c1-17-12-24(29-30(17)15-20-7-2-3-11-23(20)27)28-25(31)19-8-4-6-18(13-19)16-32-22-10-5-9-21(26)14-22/h2-14H,15-16H2,1H3,(H,28,29,31)
InChIKeyITVLNWYNZIFYFE-UHFFFAOYSA-N
MW494.36 g/mol
LogP5.97
Rot. Bonds7

About 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide

3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (PubChem CID 19409574) has the molecular formula C25H21BrFN3O2 and a molecular weight of 494.36 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
PubChem CID19409574
Molecular FormulaC25H21BrFN3O2
Molecular Weight494.36 g/mol
Exact Mass493.08
IUPAC Name3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(COc3cccc(Br)c3)c2)nn1Cc1ccccc1F
InChIInChI=1S/C25H21BrFN3O2/c1-17-12-24(29-30(17)15-20-7-2-3-11-23(20)27)28-25(31)19-8-4-6-18(13-19)16-32-22-10-5-9-21(26)14-22/h2-14H,15-16H2,1H3,(H,28,29,31)
InChIKeyITVLNWYNZIFYFE-UHFFFAOYSA-N
XLogP5.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.36
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19411284
3-[(3-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284828
N-(1-benzyl-5-methylpyrazol-3-yl)-3-[(4-ethoxyphenoxy)methyl]benzamide
CID 19337507
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19345492
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-bromophenoxy)methyl]benzamide
CID 19287484
3-[(4-chlorophenoxy)methyl]-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19345780
3-[(3-bromophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283705
4-[(3-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335279
N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19411298
3-[(3-bromophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 19393406
5-[(2,6-dimethylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]furan-2-carboxamide
CID 19411192
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286039

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The IUPAC name of 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide (CID 19409574) is 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide.
What is the SMILES notation for 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The canonical SMILES for 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cccc(COc3cccc(Br)c3)c2)nn1Cc1ccccc1F.
What is the InChIKey of 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
The InChIKey is ITVLNWYNZIFYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O2/c1-17-12-24(29-30(17)15-20-7-2-3-11-23(20)27)28-25(31)19-8-4-6-18(13-19)16-32-22-10-5-9-21(26)14-22/h2-14H,15-16H2,1H3,(H,28,29,31).
What are the key properties of 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide?
3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide has a molecular weight of 494.36 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide is sourced from PubChem (CID 19409574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).