N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide

C21H20BrCl2N3O2 — CID 19460398

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1cccc(COc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C21H20BrCl2N3O2/c1-3-27-18(16(22)11-25-27)12-26(2)21(28)15-7-4-6-14(10-15)13-29-19-9-5-8-17(23)20(19)24/h4-11H,3,12-13H2,1-2H3
InChIKeyZOZXMRXNXJMNFL-UHFFFAOYSA-N
MW497.22 g/mol
LogP5.82
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide (PubChem CID 19460398) has the molecular formula C21H20BrCl2N3O2 and a molecular weight of 497.22 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
PubChem CID19460398
Molecular FormulaC21H20BrCl2N3O2
Molecular Weight497.22 g/mol
Exact Mass495.01
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
SMILESCCn1ncc(Br)c1CN(C)C(=O)c1cccc(COc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C21H20BrCl2N3O2/c1-3-27-18(16(22)11-25-27)12-26(2)21(28)15-7-4-6-14(10-15)13-29-19-9-5-8-17(23)20(19)24/h4-11H,3,12-13H2,1-2H3
InChIKeyZOZXMRXNXJMNFL-UHFFFAOYSA-N
XLogP5.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.22
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19460297
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19296844
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylbenzamide
CID 19460385
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(2,4-difluorophenoxy)methyl]-N-methylbenzamide
CID 19458530
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19460413
3-[(3-bromophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454293
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(4-chlorophenoxy)methyl]-N-methylbenzamide
CID 19460406
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
3-[(4-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454276
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460553
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19322875
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide (CID 19460398) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide is CCn1ncc(Br)c1CN(C)C(=O)c1cccc(COc2cccc(Cl)c2Cl)c1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide?
The InChIKey is ZOZXMRXNXJMNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2N3O2/c1-3-27-18(16(22)11-25-27)12-26(2)21(28)15-7-4-6-14(10-15)13-29-19-9-5-8-17(23)20(19)24/h4-11H,3,12-13H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide has a molecular weight of 497.22 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide is sourced from PubChem (CID 19460398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).