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

C20H18Cl3N3O2 — CID 19290644

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)cn1
InChIInChI=1S/C20H18Cl3N3O2/c1-2-26-11-14(10-25-26)9-24-20(27)15-5-3-4-13(6-15)12-28-19-17(22)7-16(21)8-18(19)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,27)
InChIKeyHPIRRMJHPRVULF-UHFFFAOYSA-N
MW438.74 g/mol
LogP5.37
Rot. Bonds7

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

N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide (PubChem CID 19290644) has the molecular formula C20H18Cl3N3O2 and a molecular weight of 438.74 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
PubChem CID19290644
Molecular FormulaC20H18Cl3N3O2
Molecular Weight438.74 g/mol
Exact Mass437.05
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
SMILESCCn1cc(CNC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)cn1
InChIInChI=1S/C20H18Cl3N3O2/c1-2-26-11-14(10-25-26)9-24-20(27)15-5-3-4-13(6-15)12-28-19-17(22)7-16(21)8-18(19)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,27)
InChIKeyHPIRRMJHPRVULF-UHFFFAOYSA-N
XLogP5.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19333202
3-[(2-bromophenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290622
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19290598
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290692
N-[(1-ethylpyrazol-4-yl)methyl]-3-methylbenzamide
CID 19290566
1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19398436
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290716
N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19462609
N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19415033
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19296674
3-[(2,4,6-trichlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340769
3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292346

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide (CID 19290644) is N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide is CCn1cc(CNC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The InChIKey is HPIRRMJHPRVULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O2/c1-2-26-11-14(10-25-26)9-24-20(27)15-5-3-4-13(6-15)12-28-19-17(22)7-16(21)8-18(19)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,27).
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide has a molecular weight of 438.74 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19290644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).