N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide

C26H31N7O3S — CID 59819062

IUPACN-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2S(=O)(=O)c2ccccc2)c(NC(C)=O)c1
InChIInChI=1S/C26H31N7O3S/c1-7-32(8-2)19-14-15-22(23(16-19)28-18(3)34)29-30-25-21(17-27)24(26(4,5)6)31-33(25)37(35,36)20-12-10-9-11-13-20/h9-16H,7-8H2,1-6H3,(H,28,34)/b30-29+
InChIKeyRXMFSBRLUCAGGS-QVIHXGFCSA-N
MW521.65 g/mol
LogP5.51
Rot. Bonds8

About N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide

N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide (PubChem CID 59819062) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
PubChem CID59819062
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC NameN-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2S(=O)(=O)c2ccccc2)c(NC(C)=O)c1
InChIInChI=1S/C26H31N7O3S/c1-7-32(8-2)19-14-15-22(23(16-19)28-18(3)34)29-30-25-21(17-27)24(26(4,5)6)31-33(25)37(35,36)20-12-10-9-11-13-20/h9-16H,7-8H2,1-6H3,(H,28,34)/b30-29+
InChIKeyRXMFSBRLUCAGGS-QVIHXGFCSA-N
XLogP5.51
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The IUPAC name of N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide (CID 59819062) is N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(/N=N/c2c(C#N)c(C(C)(C)C)nn2S(=O)(=O)c2ccccc2)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
The InChIKey is RXMFSBRLUCAGGS-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-7-32(8-2)19-14-15-22(23(16-19)28-18(3)34)29-30-25-21(17-27)24(26(4,5)6)31-33(25)37(35,36)20-12-10-9-11-13-20/h9-16H,7-8H2,1-6H3,(H,28,34)/b30-29+.
What are the key properties of N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide?
N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide has a molecular weight of 521.65 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(benzenesulfonyl)-3-tert-butyl-4-cyanopyrazol-5-yl]diazenyl]-5-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 59819062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).