3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

C27H24Cl3N3O2 — CID 23558559

IUPAC3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
SMILESCCC(c1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1)c1ccc(C)cc1C
InChIInChI=1S/C27H24Cl3N3O2/c1-4-20(21-9-8-15(2)10-16(21)3)17-6-5-7-18(11-17)27(35)31-24-14-25(34)33(32-24)26-22(29)12-19(28)13-23(26)30/h5-13,20H,4,14H2,1-3H3,(H,31,32,35)
InChIKeyRBZFZLRXGPDHRA-UHFFFAOYSA-N
MW528.87 g/mol
LogP7.29
Rot. Bonds5

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

3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (PubChem CID 23558559) has the molecular formula C27H24Cl3N3O2 and a molecular weight of 528.87 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
PubChem CID23558559
Molecular FormulaC27H24Cl3N3O2
Molecular Weight528.87 g/mol
Exact Mass527.09
IUPAC Name3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
SMILESCCC(c1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1)c1ccc(C)cc1C
InChIInChI=1S/C27H24Cl3N3O2/c1-4-20(21-9-8-15(2)10-16(21)3)17-6-5-7-18(11-17)27(35)31-24-14-25(34)33(32-24)26-22(29)12-19(28)13-23(26)30/h5-13,20H,4,14H2,1-3H3,(H,31,32,35)
InChIKeyRBZFZLRXGPDHRA-UHFFFAOYSA-N
XLogP7.29
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.87
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenoxy)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide
CID 22967776
3-(3-octadec-9-enyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 170847949
N-ethyl-4,6-dimethyl-N-[3-[[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]carbamoyl]phenyl]-1-oxaspiro[2.5]octa-5,7-diene-2-carboxamide
CID 20765006
4-(3-dodecyl-2,5-dioxopyrrolidin-1-yl)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 101319910
N-[1-(3,4-dichloro-5-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
CID 101318603
N-[1-(3,5-dichloro-4-methylphenyl)-5-oxo-4H-pyrazol-3-yl]-3-nitrobenzamide
CID 101318606
3-[2-(2,4-dimethylphenoxy)butanoylamino]-N-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 54192472
2-ethyl-1,3-dioxo-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)isoindole-5-carboxamide
CID 17341637
N-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 100639599
3-chloro-5-[(3-methylbenzoyl)amino]benzoic acid
CID 81362091
N-(3-chloro-4-methylphenyl)-3-methylbenzamide
CID 710448
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The IUPAC name of 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (CID 23558559) is 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The canonical SMILES for 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is CCC(c1cccc(C(=O)NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1)c1ccc(C)cc1C.
What is the InChIKey of 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
The InChIKey is RBZFZLRXGPDHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N3O2/c1-4-20(21-9-8-15(2)10-16(21)3)17-6-5-7-18(11-17)27(35)31-24-14-25(34)33(32-24)26-22(29)12-19(28)13-23(26)30/h5-13,20H,4,14H2,1-3H3,(H,31,32,35).
What are the key properties of 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?
3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide has a molecular weight of 528.87 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenyl)propyl]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 23558559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).