tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate

C40H43Cl4N5O3 — CID 135737561

IUPACtetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2/N=N/c2cccc3ccccc23)c1
InChIInChI=1S/C40H43Cl4N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-52-40(51)28-21-22-31(42)35(24-28)45-38-36(47-46-34-20-16-18-27-17-13-14-19-30(27)34)39(50)49(48-38)37-32(43)25-29(41)26-33(37)44/h13-14,16-22,24-26,45,48H,2-12,15,23H2,1H3/b47-46+
InChIKeyCSDSOIBACRMFGZ-CPHIHMHPSA-N
MW783.63 g/mol
LogP13.95
Rot. Bonds19

About tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate

tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate (PubChem CID 135737561) has the molecular formula C40H43Cl4N5O3 and a molecular weight of 783.63 g/mol. Its IUPAC name is tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate.

Molecular Properties

Compound Nametetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate
PubChem CID135737561
Molecular FormulaC40H43Cl4N5O3
Molecular Weight783.63 g/mol
Exact Mass781.21
IUPAC Nametetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2/N=N/c2cccc3ccccc23)c1
InChIInChI=1S/C40H43Cl4N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-52-40(51)28-21-22-31(42)35(24-28)45-38-36(47-46-34-20-16-18-27-17-13-14-19-30(27)34)39(50)49(48-38)37-32(43)25-29(41)26-33(37)44/h13-14,16-22,24-26,45,48H,2-12,15,23H2,1H3/b47-46+
InChIKeyCSDSOIBACRMFGZ-CPHIHMHPSA-N
XLogP13.95
TPSA100.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.63
LogP ≤ 513.95
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'}

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate?
The IUPAC name of tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate (CID 135737561) is tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate.
What is the SMILES notation for tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate?
The canonical SMILES for tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(Nc2[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c(=O)c2/N=N/c2cccc3ccccc23)c1.
What is the InChIKey of tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate?
The InChIKey is CSDSOIBACRMFGZ-CPHIHMHPSA-N. The full InChI is InChI=1S/C40H43Cl4N5O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-52-40(51)28-21-22-31(42)35(24-28)45-38-36(47-46-34-20-16-18-27-17-13-14-19-30(27)34)39(50)49(48-38)37-32(43)25-29(41)26-33(37)44/h13-14,16-22,24-26,45,48H,2-12,15,23H2,1H3/b47-46+.
What are the key properties of tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate?
tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate has a molecular weight of 783.63 g/mol, XLogP of 13.95, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-chloro-3-[[4-(naphthalen-1-yldiazenyl)-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]benzoate is sourced from PubChem (CID 135737561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).