4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide

C21H20Br2ClN3O2 — CID 19460385

IUPAC4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1ccc(COc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C21H20Br2ClN3O2/c1-3-27-19(17(23)11-25-27)12-26(2)21(28)15-6-4-14(5-7-15)13-29-20-9-8-16(22)10-18(20)24/h4-11H,3,12-13H2,1-2H3
InChIKeyMUQCPIRPXQABLS-UHFFFAOYSA-N
MW541.67 g/mol
LogP5.93
Rot. Bonds7

About 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide

4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide (PubChem CID 19460385) has the molecular formula C21H20Br2ClN3O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide
PubChem CID19460385
Molecular FormulaC21H20Br2ClN3O2
Molecular Weight541.67 g/mol
Exact Mass538.96
IUPAC Name4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1ccc(COc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C21H20Br2ClN3O2/c1-3-27-19(17(23)11-25-27)12-26(2)21(28)15-6-4-14(5-7-15)13-29-20-9-8-16(22)10-18(20)24/h4-11H,3,12-13H2,1-2H3
InChIKeyMUQCPIRPXQABLS-UHFFFAOYSA-N
XLogP5.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19464554
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460398
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19460413
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19460297
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19458380
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methylbenzamide
CID 19458527
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carboxamide
CID 19460306
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-5-[(2-chloro-4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 19464609
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3,4-diethoxyphenyl)-N-methylacetamide
CID 19460295
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide (CID 19460385) is 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide is CCn1ncc(Br)c1CN(C)C(=O)c1ccc(COc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide?
The InChIKey is MUQCPIRPXQABLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2ClN3O2/c1-3-27-19(17(23)11-25-27)12-26(2)21(28)15-6-4-14(5-7-15)13-29-20-9-8-16(22)10-18(20)24/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide?
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide has a molecular weight of 541.67 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 19460385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).