2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid

C25H16FN3O2S — CID 118727575

IUPAC2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H16FN3O2S/c26-18-13-11-17(12-14-18)21-20(15-29(28-21)19-9-5-2-6-10-19)24-27-22(23(32-24)25(30)31)16-7-3-1-4-8-16/h1-15H,(H,30,31)
InChIKeyZVCKTGFYEVANQA-UHFFFAOYSA-N
MW441.49 g/mol
LogP6.17
Rot. Bonds5

About 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid

2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 118727575) has the molecular formula C25H16FN3O2S and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID118727575
Molecular FormulaC25H16FN3O2S
Molecular Weight441.49 g/mol
Exact Mass441.09
IUPAC Name2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H16FN3O2S/c26-18-13-11-17(12-14-18)21-20(15-29(28-21)19-9-5-2-6-10-19)24-27-22(23(32-24)25(30)31)16-7-3-1-4-8-16/h1-15H,(H,30,31)
InChIKeyZVCKTGFYEVANQA-UHFFFAOYSA-N
XLogP6.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid (CID 118727575) is 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZVCKTGFYEVANQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O2S/c26-18-13-11-17(12-14-18)21-20(15-29(28-21)19-9-5-2-6-10-19)24-27-22(23(32-24)25(30)31)16-7-3-1-4-8-16/h1-15H,(H,30,31).
What are the key properties of 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid?
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 441.49 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118727575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).