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

C21H20Cl3N3O2 — CID 19462609

IUPACN-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
SMILESCCn1ccc(C(C)NC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)n1
InChIInChI=1S/C21H20Cl3N3O2/c1-3-27-8-7-19(26-27)13(2)25-21(28)15-6-4-5-14(9-15)12-29-20-17(23)10-16(22)11-18(20)24/h4-11,13H,3,12H2,1-2H3,(H,25,28)
InChIKeyVWOQIFXGTZMYIM-UHFFFAOYSA-N
MW452.77 g/mol
LogP5.93
Rot. Bonds7

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

N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide (PubChem CID 19462609) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
PubChem CID19462609
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC NameN-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
SMILESCCn1ccc(C(C)NC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)n1
InChIInChI=1S/C21H20Cl3N3O2/c1-3-27-8-7-19(26-27)13(2)25-21(28)15-6-4-5-14(9-15)12-29-20-17(23)10-16(22)11-18(20)24/h4-11,13H,3,12H2,1-2H3,(H,25,28)
InChIKeyVWOQIFXGTZMYIM-UHFFFAOYSA-N
XLogP5.93
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.77
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19415033
4-[(2,6-dimethylphenoxy)methyl]-N-[1-(1-ethylpyrazol-3-yl)ethyl]benzamide
CID 19462655
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19333202
N-[1-(1-ethylpyrazol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 19462670
1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19398436
2,3-dichloro-N-[1-(1-ethylpyrazol-3-yl)ethyl]benzamide
CID 19462673
4-(difluoromethoxy)-N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-methoxybenzamide
CID 19462618
3-[(4-chlorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19414975
3-[(2,4,6-trichlorophenoxy)methyl]benzoate
CID 7015973
N-[(1-ethylpyrazol-3-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19331046
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-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The IUPAC name of N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide (CID 19462609) is N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide is CCn1ccc(C(C)NC(=O)c2cccc(COc3c(Cl)cc(Cl)cc3Cl)c2)n1.
What is the InChIKey of N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The InChIKey is VWOQIFXGTZMYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c1-3-27-8-7-19(26-27)13(2)25-21(28)15-6-4-5-14(9-15)12-29-20-17(23)10-16(22)11-18(20)24/h4-11,13H,3,12H2,1-2H3,(H,25,28).
What are the key properties of N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide has a molecular weight of 452.77 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19462609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).