3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide

C25H22BrN3O2 — CID 4773923

IUPAC3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)cn1
InChIInChI=1S/C25H22BrN3O2/c1-18-5-2-3-7-21(18)15-29-16-23(14-27-29)28-25(30)20-8-4-6-19(13-20)17-31-24-11-9-22(26)10-12-24/h2-14,16H,15,17H2,1H3,(H,28,30)
InChIKeyYXVBRHAWWUYOQT-UHFFFAOYSA-N
MW476.37 g/mol
LogP5.83
Rot. Bonds7

About 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide

3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (PubChem CID 4773923) has the molecular formula C25H22BrN3O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
PubChem CID4773923
Molecular FormulaC25H22BrN3O2
Molecular Weight476.37 g/mol
Exact Mass475.09
IUPAC Name3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)cn1
InChIInChI=1S/C25H22BrN3O2/c1-18-5-2-3-7-21(18)15-29-16-23(14-27-29)28-25(30)20-8-4-6-19(13-20)17-31-24-11-9-22(26)10-12-24/h2-14,16H,15,17H2,1H3,(H,28,30)
InChIKeyYXVBRHAWWUYOQT-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

3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
3-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346457
3-[(4-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338210
3-[(2,3-dichlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346434
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(2,4-dimethylphenoxy)methyl]benzamide
CID 19404020
3-[(4-ethylphenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401679
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19408700
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19397727
3-[(2,5-dimethylphenoxy)methyl]-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzamide
CID 19397968
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]benzamide
CID 19410156
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19412693
4-[(4-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19503285

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide (CID 4773923) is 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is Cc1ccccc1Cn1cc(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)cn1.
What is the InChIKey of 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
The InChIKey is YXVBRHAWWUYOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O2/c1-18-5-2-3-7-21(18)15-29-16-23(14-27-29)28-25(30)20-8-4-6-19(13-20)17-31-24-11-9-22(26)10-12-24/h2-14,16H,15,17H2,1H3,(H,28,30).
What are the key properties of 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide?
3-[(4-bromophenoxy)methyl]-N-[1-[(2-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 3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 4773923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).