4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C21H15F3N4O2S — CID 162757031

IUPAC4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(Cn2cc(C(F)(F)F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H15F3N4O2S/c1-12-19(31-18(26-12)11-28-10-15(9-25-28)21(22,23)24)17-4-2-3-16(27-17)13-5-7-14(8-6-13)20(29)30/h2-10H,11H2,1H3,(H,29,30)
InChIKeyJRQUGMBOGZDZKW-UHFFFAOYSA-N
MW444.44 g/mol
LogP5.14
Rot. Bonds5

About 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757031) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757031
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(Cn2cc(C(F)(F)F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H15F3N4O2S/c1-12-19(31-18(26-12)11-28-10-15(9-25-28)21(22,23)24)17-4-2-3-16(27-17)13-5-7-14(8-6-13)20(29)30/h2-10H,11H2,1H3,(H,29,30)
InChIKeyJRQUGMBOGZDZKW-UHFFFAOYSA-N
XLogP5.14
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid with MolForge

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Related Compounds

US20230348450, Example 223
CID 162757299
US20230348450, Example 262
CID 162757420
4-[2-(2-Propyl-4-pyridyl)thiazol-4-yl]benzoic acid
CID 118709524
4-[1-(1-Benzothiophen-7-ylmethyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73294866
US20230348450, Example 59
CID 162757043
US20230348450, Example 277
CID 162757069
US20230348450, Example 287
CID 162757195
US20230348450, Example 71
CID 162757327
2-(1,3-Diphenylpyrazol-4-yl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 118727567
2-(1,3-Diphenylpyrazol-4-yl)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 118727569
2-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 118727575
4-(4-Fluorophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole-5-carboxylic acid
CID 118727577

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757031) is 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(Cn2cc(C(F)(F)F)cn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is JRQUGMBOGZDZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-12-19(31-18(26-12)11-28-10-15(9-25-28)21(22,23)24)17-4-2-3-16(27-17)13-5-7-14(8-6-13)20(29)30/h2-10H,11H2,1H3,(H,29,30).
What are the key properties of 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 444.44 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methyl-2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).