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

C13H9N3O3S — CID 121461760

IUPAC2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2[nH]c(-c3ccccc3)cc2=O)n1
InChIInChI=1S/C13H9N3O3S/c17-11-6-9(8-4-2-1-3-5-8)15-16(11)13-14-10(7-20-13)12(18)19/h1-7,15H,(H,18,19)
InChIKeyPBJQDOWUMLYYBP-UHFFFAOYSA-N
MW287.30 g/mol
LogP1.99
Rot. Bonds3

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

2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 121461760) has the molecular formula C13H9N3O3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID121461760
Molecular FormulaC13H9N3O3S
Molecular Weight287.30 g/mol
Exact Mass287.04
IUPAC Name2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2[nH]c(-c3ccccc3)cc2=O)n1
InChIInChI=1S/C13H9N3O3S/c17-11-6-9(8-4-2-1-3-5-8)15-16(11)13-14-10(7-20-13)12(18)19/h1-7,15H,(H,18,19)
InChIKeyPBJQDOWUMLYYBP-UHFFFAOYSA-N
XLogP1.99
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
CID 121457603
2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 121457610
2-[5-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461805
2-[5-(3,5-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461807
2-[5-[3-(2-fluorophenyl)phenyl]-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461825
2-[5-(4-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461896
2-[5-(3-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 137636531
2-(5-naphthalen-1-yl-3-oxo-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid
CID 137638998
2-[5-(3-chlorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 137640502
2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 137645277
2-[3-oxo-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 137650206
2-[3-oxo-5-(3-phenylphenyl)-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 137650978

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid (CID 121461760) is 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2[nH]c(-c3ccccc3)cc2=O)n1.
What is the InChIKey of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is PBJQDOWUMLYYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3S/c17-11-6-9(8-4-2-1-3-5-8)15-16(11)13-14-10(7-20-13)12(18)19/h1-7,15H,(H,18,19).
What are the key properties of 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid?
2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 287.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).