4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide

C25H22BrN3O2 — CID 19400049

IUPAC4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(Cn2cc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cn2)cc1
InChIInChI=1S/C25H22BrN3O2/c1-18-6-8-19(9-7-18)15-29-16-22(14-27-29)28-25(30)21-12-10-20(11-13-21)17-31-24-5-3-2-4-23(24)26/h2-14,16H,15,17H2,1H3,(H,28,30)
InChIKeyDMPIXUQKTUVKIU-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.83
Rot. Bonds7

About 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide

4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 19400049) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID19400049
Molecular FormulaC25H22BrN3O2
Molecular Weight476.37 g/mol
Exact Mass475.09
IUPAC Name4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccc(Cn2cc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cn2)cc1
InChIInChI=1S/C25H22BrN3O2/c1-18-6-8-19(9-7-18)15-29-16-22(14-27-29)28-25(30)21-12-10-20(11-13-21)17-31-24-5-3-2-4-23(24)26/h2-14,16H,15,17H2,1H3,(H,28,30)
InChIKeyDMPIXUQKTUVKIU-UHFFFAOYSA-N
XLogP5.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.37
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-bromophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19397626
4-[(2-bromophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395461
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400071
4-ethoxy-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19400060
4-[(2,6-dimethylphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19410058
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(2-chloro-5-methylphenoxy)methyl]benzamide
CID 19336064
5-[(2-bromophenoxy)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19336198
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19407652
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
5-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19450410
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19397750
4-[(2-chloro-5-methylphenoxy)methyl]-N-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19406404

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 19400049) is 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccc(Cn2cc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cn2)cc1.
What is the InChIKey of 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is DMPIXUQKTUVKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2/c1-18-6-8-19(9-7-18)15-29-16-22(14-27-29)28-25(30)21-12-10-20(11-13-21)17-31-24-5-3-2-4-23(24)26/h2-14,16H,15,17H2,1H3,(H,28,30).
What are the key properties of 4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide?
4-[(2-bromophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide has a molecular weight of 476.37 g/mol, XLogP of 5.83, 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-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 19400049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).