N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide

C36H45Cl3N5O2+ — CID 54025361

IUPACN-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2-[n+]2cc(C)cc(C)c2)cc1
InChIInChI=1S/C36H44Cl3N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-32(45)40-28-16-18-29(19-17-28)41-35-34(43-23-25(2)20-26(3)24-43)36(46)44(42-35)33-30(38)21-27(37)22-31(33)39/h16-24H,4-15H2,1-3H3,(H2-,40,41,42,45,46)/p+1
InChIKeyLBUFSROPIKCYTG-UHFFFAOYSA-O
MW686.15 g/mol
LogP10.40
Rot. Bonds17

About N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide

N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide (PubChem CID 54025361) has the molecular formula C36H45Cl3N5O2+ and a molecular weight of 686.15 g/mol. Its IUPAC name is N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide.

Molecular Properties

Compound NameN-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
PubChem CID54025361
Molecular FormulaC36H45Cl3N5O2+
Molecular Weight686.15 g/mol
Exact Mass684.26
IUPAC NameN-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2-[n+]2cc(C)cc(C)c2)cc1
InChIInChI=1S/C36H44Cl3N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-32(45)40-28-16-18-29(19-17-28)41-35-34(43-23-25(2)20-26(3)24-43)36(46)44(42-35)33-30(38)21-27(37)22-31(33)39/h16-24H,4-15H2,1-3H3,(H2-,40,41,42,45,46)/p+1
InChIKeyLBUFSROPIKCYTG-UHFFFAOYSA-O
XLogP10.40
TPSA82.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.15
LogP ≤ 510.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[acetyl-[4-bromo-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]-4-chlorophenyl]tetradecanamide
CID 54395152
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-(4-chlorophenyl)tridecanamide
CID 4195215
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate
CID 21394040
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
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-amino-4-chlorophenyl)decanamide
CID 65447970
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
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide
CID 54137044
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The IUPAC name of 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) is N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide.
What is the SMILES notation for N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The canonical SMILES for N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2-[n+]2cc(C)cc(C)c2)cc1.
What is the InChIKey of N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The InChIKey is LBUFSROPIKCYTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H44Cl3N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-32(45)40-28-16-18-29(19-17-28)41-35-34(43-23-25(2)20-26(3)24-43)36(46)44(42-35)33-30(38)21-27(37)22-31(33)39/h16-24H,4-15H2,1-3H3,(H2-,40,41,42,45,46)/p+1.
What are the key properties of N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide has a molecular weight of 686.15 g/mol, XLogP of 10.40, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3,5-dimethylpyridin-1-ium-1-yl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide is sourced from PubChem (CID 54025361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).