2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide

C23H13Cl5N4O3 — CID 3118521

IUPAC2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide
SMILESO=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H13Cl5N4O3/c24-12-4-5-15(16(26)7-12)23(35)29-14-3-1-2-11(6-14)22(34)30-19-10-20(33)32(31-19)21-17(27)8-13(25)9-18(21)28/h1-10,31H,(H,29,35)(H,30,34)
InChIKeyXKUXGPCEBZLPAC-UHFFFAOYSA-N
MW570.65 g/mol
LogP6.94
Rot. Bonds5

About 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide

2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide (PubChem CID 3118521) has the molecular formula C23H13Cl5N4O3 and a molecular weight of 570.65 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide
PubChem CID3118521
Molecular FormulaC23H13Cl5N4O3
Molecular Weight570.65 g/mol
Exact Mass567.94
IUPAC Name2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide
SMILESO=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C23H13Cl5N4O3/c24-12-4-5-15(16(26)7-12)23(35)29-14-3-1-2-11(6-14)22(34)30-19-10-20(33)32(31-19)21-17(27)8-13(25)9-18(21)28/h1-10,31H,(H,29,35)(H,30,34)
InChIKeyXKUXGPCEBZLPAC-UHFFFAOYSA-N
XLogP6.94
TPSA95.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 22348604
3-[(2,4-dichlorobenzoyl)amino]benzoyl chloride
CID 87323399
3-[[3,3-dimethyl-2-[4-(2-methylbutan-2-yl)phenoxy]pentanoyl]amino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 54517431
2,4-dichloro-N-[3-[2-(dimethylamino)acetyl]phenyl]benzamide
CID 170896449
ethyl 3-[(2,4-dichlorobenzoyl)amino]benzoate
CID 769408
2,4-dichloro-N-[3-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamoyl]phenyl]benzamide
CID 34589319
2,4-dichloro-N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]benzamide
CID 21369217
2,4-dichloro-N-[3-[N-[(2-chlorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 5078107
2,4-dichloro-N-[3-[(2,2-diphenylacetyl)amino]phenyl]benzamide
CID 3385314
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
2,4-dichloro-N-[3-[(Z)-N-[(3-fluorobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 6266105
2,4-dichloro-N-[3-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 1048560

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide (CID 3118521) is 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide is O=C(Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[nH]1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide?
The InChIKey is XKUXGPCEBZLPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl5N4O3/c24-12-4-5-15(16(26)7-12)23(35)29-14-3-1-2-11(6-14)22(34)30-19-10-20(33)32(31-19)21-17(27)8-13(25)9-18(21)28/h1-10,31H,(H,29,35)(H,30,34).
What are the key properties of 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide?
2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide has a molecular weight of 570.65 g/mol, XLogP of 6.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3118521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).