4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

C23H22F3N3O5 — CID 167297361

About 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid

4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 167297361) has the molecular formula C23H22F3N3O5 and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 167297361
• Molecular Formula: C23H22F3N3O5
• Molecular Weight: 477.44 g/mol
• Exact Mass: 477.15
• IUPAC Name: 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: CC(O)c1cc(Oc2c(C(=O)NC(C)c3ccc(C(=O)O)cc3)c(C(F)F)nn2C)ccc1F
• InChI: InChI=1S/C23H22F3N3O5/c1-11(13-4-6-14(7-5-13)23(32)33)27-21(31)18-19(20(25)26)28-29(3)22(18)34-15-8-9-17(24)16(10-15)12(2)30/h4-12,20,30H,1-3H3,(H,27,31)(H,32,33)
• InChIKey: QIPMVQUBXKZISQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 113.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid (CID 167297361) is 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is CC(O)c1cc(Oc2c(C(=O)NC(C)c3ccc(C(=O)O)cc3)c(C(F)F)nn2C)ccc1F.

What is the InChIKey of 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is QIPMVQUBXKZISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O5/c1-11(13-4-6-14(7-5-13)23(32)33)27-21(31)18-19(20(25)26)28-29(3)22(18)34-15-8-9-17(24)16(10-15)12(2)30/h4-12,20,30H,1-3H3,(H,27,31)(H,32,33).

What are the key properties of 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid?

4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 477.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[3-(difluoromethyl)-5-[4-fluoro-3-(1-hydroxyethyl)phenoxy]-1-methylpyrazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 167297361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).