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

C21H20Cl3N3O2 — CID 19415033

IUPACN-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
SMILESCCn1nccc1C(C)NC(=O)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C21H20Cl3N3O2/c1-3-27-19(7-8-25-27)13(2)26-21(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,26,28)
InChIKeyRWEWDDRALNFIII-UHFFFAOYSA-N
MW452.77 g/mol
LogP5.93
Rot. Bonds7

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

N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide (PubChem CID 19415033) has the molecular formula C21H20Cl3N3O2 and a molecular weight of 452.77 g/mol. Its IUPAC name is N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
PubChem CID19415033
Molecular FormulaC21H20Cl3N3O2
Molecular Weight452.77 g/mol
Exact Mass451.06
IUPAC NameN-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
SMILESCCn1nccc1C(C)NC(=O)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C21H20Cl3N3O2/c1-3-27-19(7-8-25-27)13(2)26-21(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,26,28)
InChIKeyRWEWDDRALNFIII-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

3-[(4-chlorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19414975
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19415058
N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19462609
N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-fluorobenzamide
CID 19415003
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
2,3-dichloro-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19415098
4-[(2-chlorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]thiophene-2-carboxamide
CID 19503185
N-[(2-ethylpyrazol-3-yl)methyl]-3-[(4-propan-2-ylphenoxy)methyl]benzamide
CID 19294521
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19333202
3-[(2,4,6-trichlorophenoxy)methyl]benzoate
CID 7015973
2-bromo-N-[1-(2-ethylpyrazol-3-yl)ethyl]benzamide
CID 19414972
1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19398436

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The IUPAC name of N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide (CID 19415033) is N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide is CCn1nccc1C(C)NC(=O)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
The InChIKey is RWEWDDRALNFIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O2/c1-3-27-19(7-8-25-27)13(2)26-21(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,26,28).
What are the key properties of N-[1-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide?
N-[1-(2-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-(2-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19415033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).