5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

C20H20N8O4 — CID 135983810

IUPAC5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn(C)c1N
InChIInChI=1S/C20H20N8O4/c1-20(2,3)15-14(16(21)27(5)26-15)24-25-17-13(22-4)9-23-28(17)12-7-10(18(29)30)6-11(8-12)19(31)32/h6-9H,21H2,1-3,5H3,(H,29,30)(H,31,32)/b25-24+
InChIKeyKFSCBYRZIXUBFR-OCOZRVBESA-N
MW436.43 g/mol
LogP3.85
Rot. Bonds5

About 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135983810) has the molecular formula C20H20N8O4 and a molecular weight of 436.43 g/mol. Its IUPAC name is 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135983810
Molecular FormulaC20H20N8O4
Molecular Weight436.43 g/mol
Exact Mass436.16
IUPAC Name5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn(C)c1N
InChIInChI=1S/C20H20N8O4/c1-20(2,3)15-14(16(21)27(5)26-15)24-25-17-13(22-4)9-23-28(17)12-7-10(18(29)30)6-11(8-12)19(31)32/h6-9H,21H2,1-3,5H3,(H,29,30)(H,31,32)/b25-24+
InChIKeyKFSCBYRZIXUBFR-OCOZRVBESA-N
XLogP3.85
TPSA165.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Related Compounds

1,3-Benzenedicarboxylic acid, 5,5a(2)-[(1,6-dihydro-6-oxo-1,3,5-triazine-2,4-diyl)bis[[5-amino-3-(1,1-dimethylethyl)-1H-pyrazole-1,4-diyl]-2,1-diazenediyl(4-cyano-1H-pyrazole-5,1-diyl)]]bis-, potassium salt (1:5)
CID 177845786
5-(5-Amino-3-tert-butylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 20818098
5-(5-Amino-4-cyano-1H-pyrazol-1-yl)isophthalic acid
CID 24885715
5-(4-Isocyano-5-methylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 57596411
3-(5-Amino-4-isocyanopyrazol-1-yl)benzoic acid
CID 57750266
3,5-Bis(5-amino-4-cyanopyrazol-1-yl)benzoic acid
CID 59235556
Potassium 3-(5-amino-4-carbamoylpyrazol-1-yl)-5-carboxybenzoate
CID 59235574
5-(5-Amino-4-carbamoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 59235575
Sodium 3-(5-amino-4-cyanopyrazol-1-yl)-5-carboxybenzoate
CID 59235576
Sodium 3-(5-amino-4-benzoylpyrazol-1-yl)-5-carboxybenzoate
CID 59235590
5-(5-Amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
CID 59235591
Lithium 3-(5-amino-4-nitropyrazol-1-yl)-5-carboxybenzoate
CID 59235617

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135983810) is 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is [C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1/N=N/c1c(C(C)(C)C)nn(C)c1N.
What is the InChIKey of 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is KFSCBYRZIXUBFR-OCOZRVBESA-N. The full InChI is InChI=1S/C20H20N8O4/c1-20(2,3)15-14(16(21)27(5)26-15)24-25-17-13(22-4)9-23-28(17)12-7-10(18(29)30)6-11(8-12)19(31)32/h6-9H,21H2,1-3,5H3,(H,29,30)(H,31,32)/b25-24+.
What are the key properties of 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 436.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(5-amino-3-tert-butyl-1-methylpyrazol-4-yl)diazenyl]-4-isocyanopyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135983810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).