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

C25H15F2N3O2S — CID 118727577

IUPAC4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H15F2N3O2S/c26-17-10-6-15(7-11-17)21-20(14-30(29-21)19-4-2-1-3-5-19)24-28-22(23(33-24)25(31)32)16-8-12-18(27)13-9-16/h1-14H,(H,31,32)
InChIKeyMYSKNRNCAZOKQC-UHFFFAOYSA-N
MW459.48 g/mol
LogP6.31
Rot. Bonds5

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

4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 118727577) has the molecular formula C25H15F2N3O2S and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID118727577
Molecular FormulaC25H15F2N3O2S
Molecular Weight459.48 g/mol
Exact Mass459.09
IUPAC Name4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H15F2N3O2S/c26-17-10-6-15(7-11-17)21-20(14-30(29-21)19-4-2-1-3-5-19)24-28-22(23(33-24)25(31)32)16-8-12-18(27)13-9-16/h1-14H,(H,31,32)
InChIKeyMYSKNRNCAZOKQC-UHFFFAOYSA-N
XLogP6.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.48
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid (CID 118727577) is 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc1-c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MYSKNRNCAZOKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F2N3O2S/c26-17-10-6-15(7-11-17)21-20(14-30(29-21)19-4-2-1-3-5-19)24-28-22(23(33-24)25(31)32)16-8-12-18(27)13-9-16/h1-14H,(H,31,32).
What are the key properties of 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid?
4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 459.48 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118727577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).