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

C21H21N7O6 — CID 135983807

IUPAC5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-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(C)c1=O
InChIInChI=1S/C21H21N7O6/c1-21(2,3)15-13(22-4)16(24-23-14-17(29)26(5)27(6)18(14)30)28(25-15)12-8-10(19(31)32)7-11(9-12)20(33)34/h7-9,29H,1-3,5-6H3,(H,31,32)(H,33,34)/b24-23+
InChIKeyMQHQZHUTXDFERD-WCWDXBQESA-N
MW467.44 g/mol
LogP3.28
Rot. Bonds5

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

5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135983807) has the molecular formula C21H21N7O6 and a molecular weight of 467.44 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135983807
Molecular FormulaC21H21N7O6
Molecular Weight467.44 g/mol
Exact Mass467.16
IUPAC Name5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-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(C)c1=O
InChIInChI=1S/C21H21N7O6/c1-21(2,3)15-13(22-4)16(24-23-14-17(29)26(5)27(6)18(14)30)28(25-15)12-8-10(19(31)32)7-11(9-12)20(33)34/h7-9,29H,1-3,5-6H3,(H,31,32)(H,33,34)/b24-23+
InChIKeyMQHQZHUTXDFERD-WCWDXBQESA-N
XLogP3.28
TPSA168.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.28
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-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135983807) is 5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-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(C)c1=O.
What is the InChIKey of 5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is MQHQZHUTXDFERD-WCWDXBQESA-N. The full InChI is InChI=1S/C21H21N7O6/c1-21(2,3)15-13(22-4)16(24-23-14-17(29)26(5)27(6)18(14)30)28(25-15)12-8-10(19(31)32)7-11(9-12)20(33)34/h7-9,29H,1-3,5-6H3,(H,31,32)(H,33,34)/b24-23+.
What are the key properties of 5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[3-tert-butyl-5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 467.44 g/mol, XLogP of 3.28, 5 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-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135983807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).