2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C15H10F3N3O2S — CID 72547455

IUPAC2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1C(F)(F)F
InChIInChI=1S/C15H10F3N3O2S/c1-8-11(9-5-3-2-4-6-9)20-21(12(8)15(16,17)18)14-19-10(7-24-14)13(22)23/h2-7H,1H3,(H,22,23)
InChIKeySDRGRTBJJYYORH-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.02
Rot. Bonds3

About 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 72547455) has the molecular formula C15H10F3N3O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID72547455
Molecular FormulaC15H10F3N3O2S
Molecular Weight353.33 g/mol
Exact Mass353.04
IUPAC Name2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1C(F)(F)F
InChIInChI=1S/C15H10F3N3O2S/c1-8-11(9-5-3-2-4-6-9)20-21(12(8)15(16,17)18)14-19-10(7-24-14)13(22)23/h2-7H,1H3,(H,22,23)
InChIKeySDRGRTBJJYYORH-UHFFFAOYSA-N
XLogP4.02
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 72547455) is 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1C(F)(F)F.
What is the InChIKey of 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SDRGRTBJJYYORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O2S/c1-8-11(9-5-3-2-4-6-9)20-21(12(8)15(16,17)18)14-19-10(7-24-14)13(22)23/h2-7H,1H3,(H,22,23).
What are the key properties of 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 353.33 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 72547455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).