4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide

C21H21BrClN3O2 — CID 19288699

IUPAC4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2ccc(COc3ccc(Br)cc3Cl)cc2)c(C)n1
InChIInChI=1S/C21H21BrClN3O2/c1-3-26-12-17(14(2)25-26)11-24-21(27)16-6-4-15(5-7-16)13-28-20-9-8-18(22)10-19(20)23/h4-10,12H,3,11,13H2,1-2H3,(H,24,27)
InChIKeySGUZDMZZYJMJSH-UHFFFAOYSA-N
MW462.78 g/mol
LogP5.14
Rot. Bonds7

About 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide

4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide (PubChem CID 19288699) has the molecular formula C21H21BrClN3O2 and a molecular weight of 462.78 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide
PubChem CID19288699
Molecular FormulaC21H21BrClN3O2
Molecular Weight462.78 g/mol
Exact Mass461.05
IUPAC Name4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2ccc(COc3ccc(Br)cc3Cl)cc2)c(C)n1
InChIInChI=1S/C21H21BrClN3O2/c1-3-26-12-17(14(2)25-26)11-24-21(27)16-6-4-15(5-7-16)13-28-20-9-8-18(22)10-19(20)23/h4-10,12H,3,11,13H2,1-2H3,(H,24,27)
InChIKeySGUZDMZZYJMJSH-UHFFFAOYSA-N
XLogP5.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide
CID 19288698
4-[[4-[(4-bromo-2-chlorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-phenylpyrazole-3-carboxamide
CID 19404736
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323813
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 19288632
5-[(4-chloro-2-methylphenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19288684
4-[(2,4-dichlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19571726
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338018
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407319
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19344925
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19285165
4-[(2,4-dichlorophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292553
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19332958

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide (CID 19288699) is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide is CCn1cc(CNC(=O)c2ccc(COc3ccc(Br)cc3Cl)cc2)c(C)n1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide?
The InChIKey is SGUZDMZZYJMJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2/c1-3-26-12-17(14(2)25-26)11-24-21(27)16-6-4-15(5-7-16)13-28-20-9-8-18(22)10-19(20)23/h4-10,12H,3,11,13H2,1-2H3,(H,24,27).
What are the key properties of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide?
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide has a molecular weight of 462.78 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 19288699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).