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

C12H8N4O4 — CID 24885715

IUPAC5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESN#Cc1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N
InChIInChI=1S/C12H8N4O4/c13-4-8-5-15-16(10(8)14)9-2-6(11(17)18)1-7(3-9)12(19)20/h1-3,5H,14H2,(H,17,18)(H,19,20)
InChIKeyYRACTVCFGUJANX-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.72
Rot. Bonds3

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

5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 24885715) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID24885715
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESN#Cc1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N
InChIInChI=1S/C12H8N4O4/c13-4-8-5-15-16(10(8)14)9-2-6(11(17)18)1-7(3-9)12(19)20/h1-3,5H,14H2,(H,17,18)(H,19,20)
InChIKeyYRACTVCFGUJANX-UHFFFAOYSA-N
XLogP0.72
TPSA142.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 24885715) is 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid is N#Cc1cnn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N.
What is the InChIKey of 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is YRACTVCFGUJANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c13-4-8-5-15-16(10(8)14)9-2-6(11(17)18)1-7(3-9)12(19)20/h1-3,5H,14H2,(H,17,18)(H,19,20).
What are the key properties of 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-cyanopyrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 24885715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).