5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid

C27H22N8O8 — CID 135964229

IUPAC5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C27H22N8O8/c1-27(2,3)20-19(21(29)34(33-20)17-6-12(23(36)37)4-13(7-17)24(38)39)31-32-22-16(10-28)11-30-35(22)18-8-14(25(40)41)5-15(9-18)26(42)43/h4-9,11H,29H2,1-3H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b32-31+
InChIKeyJPMCODAQJLHGLW-QNEJGDQOSA-N
MW586.52 g/mol
LogP4.02
Rot. Bonds8

About 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 135964229) has the molecular formula C27H22N8O8 and a molecular weight of 586.52 g/mol. Its IUPAC name is 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID135964229
Molecular FormulaC27H22N8O8
Molecular Weight586.52 g/mol
Exact Mass586.16
IUPAC Name5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C27H22N8O8/c1-27(2,3)20-19(21(29)34(33-20)17-6-12(23(36)37)4-13(7-17)24(38)39)31-32-22-16(10-28)11-30-35(22)18-8-14(25(40)41)5-15(9-18)26(42)43/h4-9,11H,29H2,1-3H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b32-31+
InChIKeyJPMCODAQJLHGLW-QNEJGDQOSA-N
XLogP4.02
TPSA259.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 135964229) is 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid is CC(C)(C)c1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1/N=N/c1c(C#N)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is JPMCODAQJLHGLW-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H22N8O8/c1-27(2,3)20-19(21(29)34(33-20)17-6-12(23(36)37)4-13(7-17)24(38)39)31-32-22-16(10-28)11-30-35(22)18-8-14(25(40)41)5-15(9-18)26(42)43/h4-9,11H,29H2,1-3H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)/b32-31+.
What are the key properties of 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 586.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-tert-butyl-4-[[4-cyano-1-(3,5-dicarboxyphenyl)pyrazol-5-yl]diazenyl]pyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 135964229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).