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

C26H22BrCl2N3O2 — CID 19411839

IUPAC3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(COc2ccccc2Br)c1
InChIInChI=1S/C26H22BrCl2N3O2/c1-16-25(17(2)32(31-16)14-18-10-11-22(28)23(29)13-18)30-26(33)20-7-5-6-19(12-20)15-34-24-9-4-3-8-21(24)27/h3-13H,14-15H2,1-2H3,(H,30,33)
InChIKeySBGNMOCVOAFGAK-UHFFFAOYSA-N
MW559.29 g/mol
LogP7.45
Rot. Bonds7

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

3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 19411839) has the molecular formula C26H22BrCl2N3O2 and a molecular weight of 559.29 g/mol. Its IUPAC name is 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID19411839
Molecular FormulaC26H22BrCl2N3O2
Molecular Weight559.29 g/mol
Exact Mass557.03
IUPAC Name3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(COc2ccccc2Br)c1
InChIInChI=1S/C26H22BrCl2N3O2/c1-16-25(17(2)32(31-16)14-18-10-11-22(28)23(29)13-18)30-26(33)20-7-5-6-19(12-20)15-34-24-9-4-3-8-21(24)27/h3-13H,14-15H2,1-2H3,(H,30,33)
InChIKeySBGNMOCVOAFGAK-UHFFFAOYSA-N
XLogP7.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.29
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19411816
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19411916
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338003
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19409698
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19411942
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411842
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19335561
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-diethoxybenzamide
CID 19411767
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736
4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411936
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,5-dimethylphenoxy)methyl]benzamide
CID 19337742

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 19411839) is 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cccc(COc2ccccc2Br)c1.
What is the InChIKey of 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is SBGNMOCVOAFGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O2/c1-16-25(17(2)32(31-16)14-18-10-11-22(28)23(29)13-18)30-26(33)20-7-5-6-19(12-20)15-34-24-9-4-3-8-21(24)27/h3-13H,14-15H2,1-2H3,(H,30,33).
What are the key properties of 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 559.29 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 19411839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).