N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide

C20H17BrCl3N3O2 — CID 19333202

IUPACN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
SMILESCCn1cc(Br)c(CNC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)n1
InChIInChI=1S/C20H17BrCl3N3O2/c1-2-27-10-15(21)18(26-27)9-25-20(28)13-5-3-4-12(6-13)11-29-19-16(23)7-14(22)8-17(19)24/h3-8,10H,2,9,11H2,1H3,(H,25,28)
InChIKeyLEHXTLVQZWSOLZ-UHFFFAOYSA-N
MW517.64 g/mol
LogP6.13
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide (PubChem CID 19333202) has the molecular formula C20H17BrCl3N3O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
PubChem CID19333202
Molecular FormulaC20H17BrCl3N3O2
Molecular Weight517.64 g/mol
Exact Mass514.96
IUPAC NameN-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
SMILESCCn1cc(Br)c(CNC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)n1
InChIInChI=1S/C20H17BrCl3N3O2/c1-2-27-10-15(21)18(26-27)9-25-20(28)13-5-3-4-12(6-13)11-29-19-16(23)7-14(22)8-17(19)24/h3-8,10H,2,9,11H2,1H3,(H,25,28)
InChIKeyLEHXTLVQZWSOLZ-UHFFFAOYSA-N
XLogP6.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2-chlorophenoxy)methyl]benzamide
CID 19333126
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
CID 19332939
1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19398436
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19333252
N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19462609
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-4-[(3-chlorophenoxy)methyl]benzamide
CID 19332958
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19323046
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-fluorobenzamide
CID 19331292
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-5-[(2-chlorophenoxy)methyl]furan-2-carboxamide
CID 19333135
N,1-dimethyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408995

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide (CID 19333202) is N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide is CCn1cc(Br)c(CNC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)n1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The InChIKey is LEHXTLVQZWSOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrCl3N3O2/c1-2-27-10-15(21)18(26-27)9-25-20(28)13-5-3-4-12(6-13)11-29-19-16(23)7-14(22)8-17(19)24/h3-8,10H,2,9,11H2,1H3,(H,25,28).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide has a molecular weight of 517.64 g/mol, XLogP of 6.13, 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-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19333202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).