2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid

C13H7F2N3O3S — CID 121461845

IUPAC2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2[nH]c(-c3c(F)cccc3F)cc2=O)n1
InChIInChI=1S/C13H7F2N3O3S/c14-6-2-1-3-7(15)11(6)8-4-10(19)18(17-8)13-16-9(5-22-13)12(20)21/h1-5,17H,(H,20,21)
InChIKeyDCVBOVQGKSDNBP-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.27
Rot. Bonds3

About 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461845) has the molecular formula C13H7F2N3O3S and a molecular weight of 323.28 g/mol. Its IUPAC name is 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461845
Molecular FormulaC13H7F2N3O3S
Molecular Weight323.28 g/mol
Exact Mass323.02
IUPAC Name2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2[nH]c(-c3c(F)cccc3F)cc2=O)n1
InChIInChI=1S/C13H7F2N3O3S/c14-6-2-1-3-7(15)11(6)8-4-10(19)18(17-8)13-16-9(5-22-13)12(20)21/h1-5,17H,(H,20,21)
InChIKeyDCVBOVQGKSDNBP-UHFFFAOYSA-N
XLogP2.27
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461805
2-[5-(4-methylphenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 156568345
2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 80568894
2-morpholin-4-ylethyl 2-[5-(3,4-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
CID 121461619
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
2-[5-(3,4-difluorophenyl)-3-oxo-4-[(3-sulfinamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 156568461
5-(3-methoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
CID 168995154
2-[5-(2-fluorophenyl)-3-oxo-1H-pyrazol-2-yl]pyridine-4-carboxylic acid
CID 76901430
2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 59179271
2-(3-methyl-5-phenylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 158102003
tert-butyl 2-[5-(3,4-difluorophenyl)-3-oxo-4-phenyl-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylate
CID 121461777
2-[5-methyl-3-oxo-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid
CID 121461782

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid (CID 121461845) is 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2[nH]c(-c3c(F)cccc3F)cc2=O)n1.
What is the InChIKey of 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DCVBOVQGKSDNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N3O3S/c14-6-2-1-3-7(15)11(6)8-4-10(19)18(17-8)13-16-9(5-22-13)12(20)21/h1-5,17H,(H,20,21).
What are the key properties of 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 323.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,6-difluorophenyl)-3-oxo-1H-pyrazol-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).