4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid

C28H25F4N3O4S — CID 174987838

About 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid

4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid (PubChem CID 174987838) has the molecular formula C28H25F4N3O4S and a molecular weight of 575.58 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
• PubChem CID: 174987838
• Molecular Formula: C28H25F4N3O4S
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.15
• IUPAC Name: 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid
• SMILES: Cc1nn(-c2nc(-c3ccc(C(F)(F)F)cc3)c(CCC(=O)OC(C)(C)C)s2)c(C(=O)O)c1-c1cccc(F)c1
• InChI: InChI=1S/C28H25F4N3O4S/c1-15-22(17-6-5-7-19(29)14-17)24(25(37)38)35(34-15)26-33-23(16-8-10-18(11-9-16)28(30,31)32)20(40-26)12-13-21(36)39-27(2,3)4/h5-11,14H,12-13H2,1-4H3,(H,37,38)
• InChIKey: HCJYLKJZWHYSMG-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?

The IUPAC name of 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid (CID 174987838) is 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?

The canonical SMILES for 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid is Cc1nn(-c2nc(-c3ccc(C(F)(F)F)cc3)c(CCC(=O)OC(C)(C)C)s2)c(C(=O)O)c1-c1cccc(F)c1.

What is the InChIKey of 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?

The InChIKey is HCJYLKJZWHYSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O4S/c1-15-22(17-6-5-7-19(29)14-17)24(25(37)38)35(34-15)26-33-23(16-8-10-18(11-9-16)28(30,31)32)20(40-26)12-13-21(36)39-27(2,3)4/h5-11,14H,12-13H2,1-4H3,(H,37,38).

What are the key properties of 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid?

4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid has a molecular weight of 575.58 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluorophenyl)-3-methyl-1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 174987838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).