8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid

C13H13FN2O4S — CID 123272232

IUPAC8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cc(F)ccc1S(C)(O)(O)=C2
InChIInChI=1S/C13H13FN2O4S/c1-16-12-8-5-7(14)3-4-10(8)21(2,19,20)6-9(12)11(15-16)13(17)18/h3-6,19-20H,1-2H3,(H,17,18)
InChIKeyRTOZUTNLAXDJDP-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.36
Rot. Bonds1

About 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid

8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 123272232) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID123272232
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1cc(F)ccc1S(C)(O)(O)=C2
InChIInChI=1S/C13H13FN2O4S/c1-16-12-8-5-7(14)3-4-10(8)21(2,19,20)6-9(12)11(15-16)13(17)18/h3-6,19-20H,1-2H3,(H,17,18)
InChIKeyRTOZUTNLAXDJDP-UHFFFAOYSA-N
XLogP2.36
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 123272232) is 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1-c1cc(F)ccc1S(C)(O)(O)=C2.
What is the InChIKey of 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is RTOZUTNLAXDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c1-16-12-8-5-7(14)3-4-10(8)21(2,19,20)6-9(12)11(15-16)13(17)18/h3-6,19-20H,1-2H3,(H,17,18).
What are the key properties of 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid?
8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 2.36, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5,5-dihydroxy-1,5-dimethylthiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 123272232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).