N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide

C38H52Cl3N7O — CID 18335469

IUPACN-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(Cl)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C38H52Cl3N7O/c1-7-9-11-13-15-17-21-47(22-18-16-14-12-10-8-2)29-19-20-33(34(25-29)43-27(3)49)44-45-37-30(26-42)36(38(4,5)6)46-48(37)35-31(40)23-28(39)24-32(35)41/h19-20,23-25H,7-18,21-22H2,1-6H3,(H,43,49)/b45-44+
InChIKeyVRZWCCIULLEZCH-JQOKOOLQSA-N
MW729.24 g/mol
LogP12.90
Rot. Bonds19

About N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide

N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide (PubChem CID 18335469) has the molecular formula C38H52Cl3N7O and a molecular weight of 729.24 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
PubChem CID18335469
Molecular FormulaC38H52Cl3N7O
Molecular Weight729.24 g/mol
Exact Mass727.33
IUPAC NameN-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(Cl)cc2Cl)c(NC(C)=O)c1
InChIInChI=1S/C38H52Cl3N7O/c1-7-9-11-13-15-17-21-47(22-18-16-14-12-10-8-2)29-19-20-33(34(25-29)43-27(3)49)44-45-37-30(26-42)36(38(4,5)6)46-48(37)35-31(40)23-28(39)24-32(35)41/h19-20,23-25H,7-18,21-22H2,1-6H3,(H,43,49)/b45-44+
InChIKeyVRZWCCIULLEZCH-JQOKOOLQSA-N
XLogP12.90
TPSA98.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.24
LogP ≤ 512.90
H-Bond Donors ≤ 51
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 N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The IUPAC name of N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide (CID 18335469) is N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide is CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2-c2c(Cl)cc(Cl)cc2Cl)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The InChIKey is VRZWCCIULLEZCH-JQOKOOLQSA-N. The full InChI is InChI=1S/C38H52Cl3N7O/c1-7-9-11-13-15-17-21-47(22-18-16-14-12-10-8-2)29-19-20-33(34(25-29)43-27(3)49)44-45-37-30(26-42)36(38(4,5)6)46-48(37)35-31(40)23-28(39)24-32(35)41/h19-20,23-25H,7-18,21-22H2,1-6H3,(H,43,49)/b45-44+.
What are the key properties of N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide has a molecular weight of 729.24 g/mol, XLogP of 12.90, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-4-cyano-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide is sourced from PubChem (CID 18335469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).