3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid

C21H14F3N3O3S — CID 178069307

IUPAC3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(-n3[nH]c(Cc4cccc(C(F)(F)F)c4)cc3=O)n2)c1
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)15-6-1-3-12(7-15)8-16-10-18(28)27(26-16)20-25-17(11-31-20)13-4-2-5-14(9-13)19(29)30/h1-7,9-11,26H,8H2,(H,29,30)
InChIKeyYAZFHIXAKKMQCN-UHFFFAOYSA-N
MW445.42 g/mol
LogP4.60
Rot. Bonds5

About 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid

3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 178069307) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID178069307
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC Name3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(-n3[nH]c(Cc4cccc(C(F)(F)F)c4)cc3=O)n2)c1
InChIInChI=1S/C21H14F3N3O3S/c22-21(23,24)15-6-1-3-12(7-15)8-16-10-18(28)27(26-16)20-25-17(11-31-20)13-4-2-5-14(9-13)19(29)30/h1-7,9-11,26H,8H2,(H,29,30)
InChIKeyYAZFHIXAKKMQCN-UHFFFAOYSA-N
XLogP4.60
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
2-pyridin-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 178069330
3-[2-(azepan-1-yl)-1,3-thiazol-4-yl]benzoic acid
CID 79156493
3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
CID 67185817
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695
5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-4-yl]pyridine-3-carboxamide
CID 157277638
2-(6-oxo-3-phenylpyridazin-1-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 55829629
3-[6-[2-[3-(trifluoromethyl)phenyl]ethylamino]-2-pyridinyl]benzoic acid
CID 66857601
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentan-3-amine
CID 61337275
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid (CID 178069307) is 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2csc(-n3[nH]c(Cc4cccc(C(F)(F)F)c4)cc3=O)n2)c1.
What is the InChIKey of 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is YAZFHIXAKKMQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c22-21(23,24)15-6-1-3-12(7-15)8-16-10-18(28)27(26-16)20-25-17(11-31-20)13-4-2-5-14(9-13)19(29)30/h1-7,9-11,26H,8H2,(H,29,30).
What are the key properties of 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid?
3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 445.42 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-2-yl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 178069307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).