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

C36H57N7O3S — CID 18335464

IUPACN-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2C2CCS(=O)(=O)C2)c(NC(C)=O)c1
InChIInChI=1S/C36H57N7O3S/c1-7-9-11-13-15-17-22-42(23-18-16-14-12-10-8-2)29-19-20-32(33(25-29)38-28(3)44)39-40-35-31(26-37)34(36(4,5)6)41-43(35)30-21-24-47(45,46)27-30/h19-20,25,30H,7-18,21-24,27H2,1-6H3,(H,38,44)/b40-39+
InChIKeyXETHXCLSXWRZJY-XQQUEIPISA-N
MW667.97 g/mol
LogP9.31
Rot. Bonds19

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

N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide (PubChem CID 18335464) has the molecular formula C36H57N7O3S and a molecular weight of 667.97 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
PubChem CID18335464
Molecular FormulaC36H57N7O3S
Molecular Weight667.97 g/mol
Exact Mass667.42
IUPAC NameN-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2C2CCS(=O)(=O)C2)c(NC(C)=O)c1
InChIInChI=1S/C36H57N7O3S/c1-7-9-11-13-15-17-22-42(23-18-16-14-12-10-8-2)29-19-20-32(33(25-29)38-28(3)44)39-40-35-31(26-37)34(36(4,5)6)41-43(35)30-21-24-47(45,46)27-30/h19-20,25,30H,7-18,21-24,27H2,1-6H3,(H,38,44)/b40-39+
InChIKeyXETHXCLSXWRZJY-XQQUEIPISA-N
XLogP9.31
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.97
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The IUPAC name of N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide (CID 18335464) is N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide is CCCCCCCCN(CCCCCCCC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2C2CCS(=O)(=O)C2)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
The InChIKey is XETHXCLSXWRZJY-XQQUEIPISA-N. The full InChI is InChI=1S/C36H57N7O3S/c1-7-9-11-13-15-17-22-42(23-18-16-14-12-10-8-2)29-19-20-32(33(25-29)38-28(3)44)39-40-35-31(26-37)34(36(4,5)6)41-43(35)30-21-24-47(45,46)27-30/h19-20,25,30H,7-18,21-24,27H2,1-6H3,(H,38,44)/b40-39+.
What are the key properties of N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide?
N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide has a molecular weight of 667.97 g/mol, XLogP of 9.31, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-tert-butyl-4-cyano-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]diazenyl]-5-(dioctylamino)phenyl]acetamide is sourced from PubChem (CID 18335464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).