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

C22H21N7O7 — CID 135983830

IUPAC5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-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(=O)n(C)c1=O
InChIInChI=1S/C22H21N7O7/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+
InChIKeyXLGKCFVFNABNFZ-OCOZRVBESA-N
MW495.45 g/mol
LogP2.64
Rot. Bonds5

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

5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135983830) has the molecular formula C22H21N7O7 and a molecular weight of 495.45 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-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-2,6-dioxopyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135983830
Molecular FormulaC22H21N7O7
Molecular Weight495.45 g/mol
Exact Mass495.15
IUPAC Name5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-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(=O)n(C)c1=O
InChIInChI=1S/C22H21N7O7/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+
InChIKeyXLGKCFVFNABNFZ-OCOZRVBESA-N
XLogP2.64
TPSA185.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 52.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-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-2,6-dioxopyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135983830) is 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-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-2,6-dioxopyrimidin-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-2,6-dioxopyrimidin-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(=O)n(C)c1=O.
What is the InChIKey of 5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is XLGKCFVFNABNFZ-OCOZRVBESA-N. The full InChI is InChI=1S/C22H21N7O7/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-2,6-dioxopyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[3-tert-butyl-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 495.45 g/mol, XLogP of 2.64, 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-2,6-dioxopyrimidin-5-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135983830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).