5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C22H21N7O6S — CID 135983813

IUPAC5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1c(C(C)(C)C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(O)n(C)c(=S)n(C)c1=O
InChIInChI=1S/C22H21N7O6S/c1-22(2,3)15-13(23-4)16(25-24-14-17(30)27(5)21(36)28(6)18(14)31)29(26-15)12-8-10(19(32)33)7-11(9-12)20(34)35/h7-9,30H,1-3,5-6H3,(H,32,33)(H,34,35)/b25-24+
InChIKeyXQDPSYZLTHPTDX-OCOZRVBESA-N
MW511.52 g/mol
LogP4.00
Rot. Bonds5

About 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135983813) has the molecular formula C22H21N7O6S and a molecular weight of 511.52 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135983813
Molecular FormulaC22H21N7O6S
Molecular Weight511.52 g/mol
Exact Mass511.13
IUPAC Name5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1c(C(C)(C)C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(O)n(C)c(=S)n(C)c1=O
InChIInChI=1S/C22H21N7O6S/c1-22(2,3)15-13(23-4)16(25-24-14-17(30)27(5)21(36)28(6)18(14)31)29(26-15)12-8-10(19(32)33)7-11(9-12)20(34)35/h7-9,30H,1-3,5-6H3,(H,32,33)(H,34,35)/b25-24+
InChIKeyXQDPSYZLTHPTDX-OCOZRVBESA-N
XLogP4.00
TPSA168.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135983813) is 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is [C-]#[N+]c1c(C(C)(C)C)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(O)n(C)c(=S)n(C)c1=O.
What is the InChIKey of 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is XQDPSYZLTHPTDX-OCOZRVBESA-N. The full InChI is InChI=1S/C22H21N7O6S/c1-22(2,3)15-13(23-4)16(25-24-14-17(30)27(5)21(36)28(6)18(14)31)29(26-15)12-8-10(19(32)33)7-11(9-12)20(34)35/h7-9,30H,1-3,5-6H3,(H,32,33)(H,34,35)/b25-24+.
What are the key properties of 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 511.52 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135983813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).