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

C13H10N4O4S — CID 59601311

IUPAC5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCSc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1C#N
InChIInChI=1S/C13H10N4O4S/c1-22-11-9(5-14)10(15)17(16-11)8-3-6(12(18)19)2-7(4-8)13(20)21/h2-4H,15H2,1H3,(H,18,19)(H,20,21)
InChIKeyZWUQCAGKFHLJLN-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.44
Rot. Bonds4

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

5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 59601311) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID59601311
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESCSc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1C#N
InChIInChI=1S/C13H10N4O4S/c1-22-11-9(5-14)10(15)17(16-11)8-3-6(12(18)19)2-7(4-8)13(20)21/h2-4H,15H2,1H3,(H,18,19)(H,20,21)
InChIKeyZWUQCAGKFHLJLN-UHFFFAOYSA-N
XLogP1.44
TPSA142.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 59601311) is 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is CSc1nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c(N)c1C#N.
What is the InChIKey of 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is ZWUQCAGKFHLJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c1-22-11-9(5-14)10(15)17(16-11)8-3-6(12(18)19)2-7(4-8)13(20)21/h2-4H,15H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 318.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-cyano-3-methylsulfanylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59601311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).