4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide

C21H18N8O4S — CID 46226667

IUPAC4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccc(N)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H18N8O4S/c1-13-18(20(31)29(27-13)19(30)14-3-5-15(22)6-4-14)26-25-16-7-9-17(10-8-16)34(32,33)28-21-23-11-2-12-24-21/h2-12,18H,22H2,1H3,(H,23,24,28)/b26-25+
InChIKeyZBPCENUYBCEVJE-OCEACIFDSA-N
MW478.49 g/mol
LogP2.37
Rot. Bonds6

About 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 46226667) has the molecular formula C21H18N8O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID46226667
Molecular FormulaC21H18N8O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccc(N)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H18N8O4S/c1-13-18(20(31)29(27-13)19(30)14-3-5-15(22)6-4-14)26-25-16-7-9-17(10-8-16)34(32,33)28-21-23-11-2-12-24-21/h2-12,18H,22H2,1H3,(H,23,24,28)/b26-25+
InChIKeyZBPCENUYBCEVJE-OCEACIFDSA-N
XLogP2.37
TPSA172.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 46226667) is 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is CC1=NN(C(=O)c2ccc(N)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is ZBPCENUYBCEVJE-OCEACIFDSA-N. The full InChI is InChI=1S/C21H18N8O4S/c1-13-18(20(31)29(27-13)19(30)14-3-5-15(22)6-4-14)26-25-16-7-9-17(10-8-16)34(32,33)28-21-23-11-2-12-24-21/h2-12,18H,22H2,1H3,(H,23,24,28)/b26-25+.
What are the key properties of 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 478.49 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-aminobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 46226667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).