5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid

C13H10N4O4S — CID 89005492

IUPAC5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESN#Cc1c(CS)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N
InChIInChI=1S/C13H10N4O4S/c14-4-9-10(5-22)16-17(11(9)15)8-2-6(12(18)19)1-7(3-8)13(20)21/h1-3,22H,5,15H2,(H,18,19)(H,20,21)
InChIKeyIRLGAHAHNMBOIR-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.15
Rot. Bonds4

About 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid

5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid (PubChem CID 89005492) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid
PubChem CID89005492
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid
SMILESN#Cc1c(CS)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N
InChIInChI=1S/C13H10N4O4S/c14-4-9-10(5-22)16-17(11(9)15)8-2-6(12(18)19)1-7(3-8)13(20)21/h1-3,22H,5,15H2,(H,18,19)(H,20,21)
InChIKeyIRLGAHAHNMBOIR-UHFFFAOYSA-N
XLogP1.15
TPSA142.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid (CID 89005492) is 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid is N#Cc1c(CS)nn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1N.
What is the InChIKey of 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is IRLGAHAHNMBOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c14-4-9-10(5-22)16-17(11(9)15)8-2-6(12(18)19)1-7(3-8)13(20)21/h1-3,22H,5,15H2,(H,18,19)(H,20,21).
What are the key properties of 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid?
5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 318.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-4-cyano-3-(sulfanylmethyl)pyrazol-1-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 89005492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).