4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide

C26H24BrN3O2 — CID 997451

IUPAC4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1
InChIInChI=1S/C26H24BrN3O2/c1-18-15-19(2)30(29-18)16-20-9-13-23(14-10-20)28-26(31)22-11-7-21(8-12-22)17-32-25-6-4-3-5-24(25)27/h3-15H,16-17H2,1-2H3,(H,28,31)
InChIKeyLSIJVGVQXDFLSS-UHFFFAOYSA-N
MW490.40 g/mol
LogP6.14
Rot. Bonds7

About 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide

4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide (PubChem CID 997451) has the molecular formula C26H24BrN3O2 and a molecular weight of 490.40 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide
PubChem CID997451
Molecular FormulaC26H24BrN3O2
Molecular Weight490.40 g/mol
Exact Mass489.11
IUPAC Name4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1
InChIInChI=1S/C26H24BrN3O2/c1-18-15-19(2)30(29-18)16-20-9-13-23(14-10-20)28-26(31)22-11-7-21(8-12-22)17-32-25-6-4-3-5-24(25)27/h3-15H,16-17H2,1-2H3,(H,28,31)
InChIKeyLSIJVGVQXDFLSS-UHFFFAOYSA-N
XLogP6.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromophenoxy)methyl]-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]benzamide
CID 997073
4-[(4-bromophenoxy)methyl]-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]benzamide
CID 997311
1-benzyl-4-bromo-5-phenyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 145967754
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
CID 122199209
4-[(2-bromophenoxy)methyl]-N-[4-(1H-pyrazol-1-ylmethyl)phenyl]benzamide
CID 997045
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-methoxyphenyl)tetrahydropyran-4-yl]methyl]benzamide
CID 127033831
4-[[3,5-Dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
CID 134328747
3-[[3,5-dimethyl-4-[[4-[(4-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328750
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-propan-2-ylbenzamide
CID 134328753
3-[[3,5-dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]-N-ethylbenzamide
CID 134328765
2-[[3,5-Dimethyl-4-[[4-(phenoxymethyl)benzoyl]amino]pyrazol-1-yl]methyl]benzamide
CID 134328773
3-[[3,5-dimethyl-4-[[4-[(2-methylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 134328789

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide (CID 997451) is 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide is Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide?
The InChIKey is LSIJVGVQXDFLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O2/c1-18-15-19(2)30(29-18)16-20-9-13-23(14-10-20)28-26(31)22-11-7-21(8-12-22)17-32-25-6-4-3-5-24(25)27/h3-15H,16-17H2,1-2H3,(H,28,31).
What are the key properties of 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide?
4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide has a molecular weight of 490.40 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenoxy)methyl]-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 997451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).