1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide

C23H23Cl3N4O3 — CID 19398436

IUPAC1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
SMILESCCCNC(=O)c1nn(CC)cc1NC(=O)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C23H23Cl3N4O3/c1-3-8-27-23(32)20-19(12-30(4-2)29-20)28-22(31)15-7-5-6-14(9-15)13-33-21-17(25)10-16(24)11-18(21)26/h5-7,9-12H,3-4,8,13H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyZHZHYKPWQZXLBO-UHFFFAOYSA-N
MW509.82 g/mol
LogP5.83
Rot. Bonds9

About 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide

1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide (PubChem CID 19398436) has the molecular formula C23H23Cl3N4O3 and a molecular weight of 509.82 g/mol. Its IUPAC name is 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
PubChem CID19398436
Molecular FormulaC23H23Cl3N4O3
Molecular Weight509.82 g/mol
Exact Mass508.08
IUPAC Name1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
SMILESCCCNC(=O)c1nn(CC)cc1NC(=O)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C23H23Cl3N4O3/c1-3-8-27-23(32)20-19(12-30(4-2)29-20)28-22(31)15-7-5-6-14(9-15)13-33-21-17(25)10-16(24)11-18(21)26/h5-7,9-12H,3-4,8,13H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyZHZHYKPWQZXLBO-UHFFFAOYSA-N
XLogP5.83
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.82
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,1-dimethyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408995
1-ethyl-4-[[3-[(4-methyl-2-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398503
1-ethyl-4-[[3-[(3-methyl-4-nitrophenoxy)methyl]benzoyl]amino]-N-propylpyrazole-3-carboxamide
CID 19398428
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19333202
N-[(1-ethylpyrazol-4-yl)methyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19290644
4-[[4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzoyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19398499
N-[1-(1-ethylpyrazol-3-yl)ethyl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19462609
4-[(3-chlorophenyl)carbamoylamino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19448005
4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-ethylpyrazole-3-carboxamide
CID 19412600
4-[[3-[(2,4-difluorophenoxy)methyl]benzoyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19402628
4-[[3-[(4-ethoxyphenoxy)methyl]benzoyl]amino]-1-ethyl-N-(furan-2-ylmethyl)pyrazole-3-carboxamide
CID 19400249
1-ethyl-N-(furan-2-ylmethyl)-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19400220

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide (CID 19398436) is 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide is CCCNC(=O)c1nn(CC)cc1NC(=O)c1cccc(COc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide?
The InChIKey is ZHZHYKPWQZXLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N4O3/c1-3-8-27-23(32)20-19(12-30(4-2)29-20)28-22(31)15-7-5-6-14(9-15)13-33-21-17(25)10-16(24)11-18(21)26/h5-7,9-12H,3-4,8,13H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide?
1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide has a molecular weight of 509.82 g/mol, XLogP of 5.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-propyl-4-[[3-[(2,4,6-trichlorophenoxy)methyl]benzoyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 19398436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).