4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C12H9FN2O2S — CID 150393515

IUPAC4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1ccccc1SC2F
InChIInChI=1S/C12H9FN2O2S/c1-15-10-6-4-2-3-5-7(6)18-11(13)8(10)9(14-15)12(16)17/h2-5,11H,1H3,(H,16,17)
InChIKeyHCFCCRBRHFVDGR-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.86
Rot. Bonds1

About 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 150393515) has the molecular formula C12H9FN2O2S and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID150393515
Molecular FormulaC12H9FN2O2S
Molecular Weight264.28 g/mol
Exact Mass264.04
IUPAC Name4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c2c1-c1ccccc1SC2F
InChIInChI=1S/C12H9FN2O2S/c1-15-10-6-4-2-3-5-7(6)18-11(13)8(10)9(14-15)12(16)17/h2-5,11H,1H3,(H,16,17)
InChIKeyHCFCCRBRHFVDGR-UHFFFAOYSA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 150393515) is 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c2c1-c1ccccc1SC2F.
What is the InChIKey of 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is HCFCCRBRHFVDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2S/c1-15-10-6-4-2-3-5-7(6)18-11(13)8(10)9(14-15)12(16)17/h2-5,11H,1H3,(H,16,17).
What are the key properties of 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 150393515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).