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

C26H23N7O6 — CID 135983822

IUPAC5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-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)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H23N7O6/c1-26(2,3)20-18(27-4)21(32(30-20)17-12-14(24(36)37)11-15(13-17)25(38)39)29-28-19-22(34)31(5)33(23(19)35)16-9-7-6-8-10-16/h6-13,34H,1-3,5H3,(H,36,37)(H,38,39)/b29-28+
InChIKeyXZNHWRLXHGVYKN-ZQHSETAFSA-N
MW529.51 g/mol
LogP4.73
Rot. Bonds6

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

5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135983822) has the molecular formula C26H23N7O6 and a molecular weight of 529.51 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135983822
Molecular FormulaC26H23N7O6
Molecular Weight529.51 g/mol
Exact Mass529.17
IUPAC Name5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-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)n(-c2ccccc2)c1=O
InChIInChI=1S/C26H23N7O6/c1-26(2,3)20-18(27-4)21(32(30-20)17-12-14(24(36)37)11-15(13-17)25(38)39)29-28-19-22(34)31(5)33(23(19)35)16-9-7-6-8-10-16/h6-13,34H,1-3,5H3,(H,36,37)(H,38,39)/b29-28+
InChIKeyXZNHWRLXHGVYKN-ZQHSETAFSA-N
XLogP4.73
TPSA168.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135983822) is 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-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)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is XZNHWRLXHGVYKN-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H23N7O6/c1-26(2,3)20-18(27-4)21(32(30-20)17-12-14(24(36)37)11-15(13-17)25(38)39)29-28-19-22(34)31(5)33(23(19)35)16-9-7-6-8-10-16/h6-13,34H,1-3,5H3,(H,36,37)(H,38,39)/b29-28+.
What are the key properties of 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 529.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-[(5-hydroxy-1-methyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135983822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).