1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C18H13FN2O2S — CID 123827813

IUPAC1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCc1ccc(F)cc1-n1nc(C(=O)O)c2c1-c1ccccc1SC2
InChIInChI=1S/C18H13FN2O2S/c1-10-6-7-11(19)8-14(10)21-17-12-4-2-3-5-15(12)24-9-13(17)16(20-21)18(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyABUVXGBADYOWCU-UHFFFAOYSA-N
MW340.38 g/mol
LogP4.29
Rot. Bonds2

About 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 123827813) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID123827813
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Name1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCc1ccc(F)cc1-n1nc(C(=O)O)c2c1-c1ccccc1SC2
InChIInChI=1S/C18H13FN2O2S/c1-10-6-7-11(19)8-14(10)21-17-12-4-2-3-5-15(12)24-9-13(17)16(20-21)18(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyABUVXGBADYOWCU-UHFFFAOYSA-N
XLogP4.29
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic 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 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 123827813) is 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cc1ccc(F)cc1-n1nc(C(=O)O)c2c1-c1ccccc1SC2.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is ABUVXGBADYOWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c1-10-6-7-11(19)8-14(10)21-17-12-4-2-3-5-15(12)24-9-13(17)16(20-21)18(22)23/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 123827813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).