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

C29H36Cl4N4O2 — CID 21200336

IUPAC2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCC(Cl)C(=O)Nc1cccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1
InChIInChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-15-23(31)29(39)35-22-14-12-13-21(18-22)34-26-19-27(38)37(36-26)28-24(32)16-20(30)17-25(28)33/h12-14,16-19,23,34,36H,2-11,15H2,1H3,(H,35,39)
InChIKeyNCMNJRHLWQDILH-UHFFFAOYSA-N
MW614.45 g/mol
LogP9.73
Rot. Bonds16

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

2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide (PubChem CID 21200336) has the molecular formula C29H36Cl4N4O2 and a molecular weight of 614.45 g/mol. Its IUPAC name is 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
PubChem CID21200336
Molecular FormulaC29H36Cl4N4O2
Molecular Weight614.45 g/mol
Exact Mass612.16
IUPAC Name2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCC(Cl)C(=O)Nc1cccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1
InChIInChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-15-23(31)29(39)35-22-14-12-13-21(18-22)34-26-19-27(38)37(36-26)28-24(32)16-20(30)17-25(28)33/h12-14,16-19,23,34,36H,2-11,15H2,1H3,(H,35,39)
InChIKeyNCMNJRHLWQDILH-UHFFFAOYSA-N
XLogP9.73
TPSA78.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 59.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The IUPAC name of 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide (CID 21200336) is 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide.
What is the SMILES notation for 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The canonical SMILES for 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide is CCCCCCCCCCCCC(Cl)C(=O)Nc1cccc(Nc2cc(=O)n(-c3c(Cl)cc(Cl)cc3Cl)[nH]2)c1.
What is the InChIKey of 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
The InChIKey is NCMNJRHLWQDILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-15-23(31)29(39)35-22-14-12-13-21(18-22)34-26-19-27(38)37(36-26)28-24(32)16-20(30)17-25(28)33/h12-14,16-19,23,34,36H,2-11,15H2,1H3,(H,35,39).
What are the key properties of 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide?
2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide has a molecular weight of 614.45 g/mol, XLogP of 9.73, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]tetradecanamide is sourced from PubChem (CID 21200336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).