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

C13H8FN3O3S — CID 121461896

IUPAC2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2[nH]c(-c3ccc(F)cc3)cc2=O)n1
InChIInChI=1S/C13H8FN3O3S/c14-8-3-1-7(2-4-8)9-5-11(18)17(16-9)13-15-10(6-21-13)12(19)20/h1-6,16H,(H,19,20)
InChIKeyXFCZVQYBDSEGGE-UHFFFAOYSA-N
MW305.29 g/mol
LogP2.13
Rot. Bonds3

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

2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461896) has the molecular formula C13H8FN3O3S and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461896
Molecular FormulaC13H8FN3O3S
Molecular Weight305.29 g/mol
Exact Mass305.03
IUPAC Name2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2[nH]c(-c3ccc(F)cc3)cc2=O)n1
InChIInChI=1S/C13H8FN3O3S/c14-8-3-1-7(2-4-8)9-5-11(18)17(16-9)13-15-10(6-21-13)12(19)20/h1-6,16H,(H,19,20)
InChIKeyXFCZVQYBDSEGGE-UHFFFAOYSA-N
XLogP2.13
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 121461896) is 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2[nH]c(-c3ccc(F)cc3)cc2=O)n1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XFCZVQYBDSEGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3S/c14-8-3-1-7(2-4-8)9-5-11(18)17(16-9)13-15-10(6-21-13)12(19)20/h1-6,16H,(H,19,20).
What are the key properties of 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.29 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).