5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid

C12H8N4O4 — CID 59702858

IUPAC5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N
InChIInChI=1S/C12H8N4O4/c1-14-9-5-15-16(10(9)13)8-3-6(11(17)18)2-7(4-8)12(19)20/h2-5H,13H2,(H,17,18)(H,19,20)
InChIKeyCHSRSUYOLAGDHQ-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.40
Rot. Bonds3

About 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid

5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 59702858) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID59702858
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILES[C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N
InChIInChI=1S/C12H8N4O4/c1-14-9-5-15-16(10(9)13)8-3-6(11(17)18)2-7(4-8)12(19)20/h2-5H,13H2,(H,17,18)(H,19,20)
InChIKeyCHSRSUYOLAGDHQ-UHFFFAOYSA-N
XLogP1.40
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 59702858) is 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid is [C-]#[N+]c1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N.
What is the InChIKey of 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is CHSRSUYOLAGDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c1-14-9-5-15-16(10(9)13)8-3-6(11(17)18)2-7(4-8)12(19)20/h2-5H,13H2,(H,17,18)(H,19,20).
What are the key properties of 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-isocyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59702858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).