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

C20H18BrCl2N3O2 — CID 19323046

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H18BrCl2N3O2/c1-2-26-18(16(21)10-25-26)11-24-20(27)14-5-3-4-13(8-14)12-28-19-7-6-15(22)9-17(19)23/h3-10H,2,11-12H2,1H3,(H,24,27)
InChIKeyFTJFNIXSJGLWQB-UHFFFAOYSA-N
MW483.19 g/mol
LogP5.48
Rot. Bonds7

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

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide (PubChem CID 19323046) has the molecular formula C20H18BrCl2N3O2 and a molecular weight of 483.19 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
PubChem CID19323046
Molecular FormulaC20H18BrCl2N3O2
Molecular Weight483.19 g/mol
Exact Mass481.00
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
SMILESCCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H18BrCl2N3O2/c1-2-26-18(16(21)10-25-26)11-24-20(27)14-5-3-4-13(8-14)12-28-19-7-6-15(22)9-17(19)23/h3-10H,2,11-12H2,1H3,(H,24,27)
InChIKeyFTJFNIXSJGLWQB-UHFFFAOYSA-N
XLogP5.48
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.19
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19296674
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-tert-butylphenoxy)methyl]benzamide
CID 19323155
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19296844
3-[(4-chloro-2-methylphenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]benzamide
CID 19294630
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19323103
3-[(2,4-dichlorophenoxy)methyl]-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340300
N-[3-(4-bromopyrazol-1-yl)propyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19297491
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,3-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460398
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19323105
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2-bromophenoxy)methyl]-N-methylbenzamide
CID 19460297
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]pyrazole-3-carboxamide
CID 19274596

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide (CID 19323046) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide is CCn1ncc(Br)c1CNC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide?
The InChIKey is FTJFNIXSJGLWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N3O2/c1-2-26-18(16(21)10-25-26)11-24-20(27)14-5-3-4-13(8-14)12-28-19-7-6-15(22)9-17(19)23/h3-10H,2,11-12H2,1H3,(H,24,27).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide has a molecular weight of 483.19 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 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-[(2,4-dichlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19323046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).