N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

C31H37BrCl4N4O3 — CID 54395152

IUPACN-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(N(C(C)=O)c2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Br)c1
InChIInChI=1S/C31H37BrCl4N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(42)37-22-15-16-23(34)26(19-22)39(20(2)41)30-28(32)31(43)40(38-30)29-24(35)17-21(33)18-25(29)36/h15-19,38H,3-14H2,1-2H3,(H,37,42)
InChIKeyVJKLHQLMDFOXSX-UHFFFAOYSA-N
MW735.38 g/mol
LogP10.87
Rot. Bonds16

About N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide

N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (PubChem CID 54395152) has the molecular formula C31H37BrCl4N4O3 and a molecular weight of 735.38 g/mol. Its IUPAC name is N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.

Molecular Properties

Compound NameN-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
PubChem CID54395152
Molecular FormulaC31H37BrCl4N4O3
Molecular Weight735.38 g/mol
Exact Mass732.08
IUPAC NameN-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(N(C(C)=O)c2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Br)c1
InChIInChI=1S/C31H37BrCl4N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(42)37-22-15-16-23(34)26(19-22)39(20(2)41)30-28(32)31(43)40(38-30)29-24(35)17-21(33)18-25(29)36/h15-19,38H,3-14H2,1-2H3,(H,37,42)
InChIKeyVJKLHQLMDFOXSX-UHFFFAOYSA-N
XLogP10.87
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.38
LogP ≤ 510.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
CID 54025361
N-[3-[acetyl-[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]-4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 21436968
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate
CID 21394040
N-[3-chloro-4-[[3-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
CID 54414135
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide
CID 173375646
N-[3-[[4-[2-[[2-[2,4-bis(2-methylbutan-2-yl)phenyl]-2-hydroxybutanoyl]amino]phenyl]sulfanyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 91615495
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?
The IUPAC name of N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide (CID 54395152) is N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide.
What is the SMILES notation for N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?
The canonical SMILES for N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(N(C(C)=O)c2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2Br)c1.
What is the InChIKey of N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?
The InChIKey is VJKLHQLMDFOXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrCl4N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(42)37-22-15-16-23(34)26(19-22)39(20(2)41)30-28(32)31(43)40(38-30)29-24(35)17-21(33)18-25(29)36/h15-19,38H,3-14H2,1-2H3,(H,37,42).
What are the key properties of N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide?
N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide has a molecular weight of 735.38 g/mol, XLogP of 10.87, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide is sourced from PubChem (CID 54395152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).