N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide

C40H49Cl4N7O3 — CID 170850063

IUPACN-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCCCC(=O)NN(C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1/N=N/c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1Cl
InChIInChI=1S/C40H49Cl4N7O3/c1-5-6-7-8-9-10-11-12-13-14-15-20-34(52)48-50(33-19-17-16-18-30(33)42)37-35(38(53)51(49-37)36-31(43)25-27(41)26-32(36)44)47-46-29-23-21-28(22-24-29)45-39(54)40(2,3)4/h16-19,21-26,35H,5-15,20H2,1-4H3,(H,45,54)(H,48,52)/b47-46+
InChIKeyDXRGEGSVOLILGH-CPHIHMHPSA-N
MW817.69 g/mol
LogP12.34
Rot. Bonds17

About N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide

N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 170850063) has the molecular formula C40H49Cl4N7O3 and a molecular weight of 817.69 g/mol. Its IUPAC name is N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide
PubChem CID170850063
Molecular FormulaC40H49Cl4N7O3
Molecular Weight817.69 g/mol
Exact Mass815.27
IUPAC NameN-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCCCC(=O)NN(C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1/N=N/c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1Cl
InChIInChI=1S/C40H49Cl4N7O3/c1-5-6-7-8-9-10-11-12-13-14-15-20-34(52)48-50(33-19-17-16-18-30(33)42)37-35(38(53)51(49-37)36-31(43)25-27(41)26-32(36)44)47-46-29-23-21-28(22-24-29)45-39(54)40(2,3)4/h16-19,21-26,35H,5-15,20H2,1-4H3,(H,45,54)(H,48,52)/b47-46+
InChIKeyDXRGEGSVOLILGH-CPHIHMHPSA-N
XLogP12.34
TPSA118.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.69
LogP ≤ 512.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide (CID 170850063) is N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide is CCCCCCCCCCCCCC(=O)NN(C1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1/N=N/c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1Cl.
What is the InChIKey of N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is DXRGEGSVOLILGH-CPHIHMHPSA-N. The full InChI is InChI=1S/C40H49Cl4N7O3/c1-5-6-7-8-9-10-11-12-13-14-15-20-34(52)48-50(33-19-17-16-18-30(33)42)37-35(38(53)51(49-37)36-31(43)25-27(41)26-32(36)44)47-46-29-23-21-28(22-24-29)45-39(54)40(2,3)4/h16-19,21-26,35H,5-15,20H2,1-4H3,(H,45,54)(H,48,52)/b47-46+.
What are the key properties of N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide?
N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 817.69 g/mol, XLogP of 12.34, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-chloro-N-(tetradecanoylamino)anilino)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 170850063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).