4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

C26H27F3N4O5 — CID 129030686

About 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid

4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030686) has the molecular formula C26H27F3N4O5 and a molecular weight of 532.52 g/mol. Its IUPAC name is 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030686
• Molecular Formula: C26H27F3N4O5
• Molecular Weight: 532.52 g/mol
• Exact Mass: 532.19
• IUPAC Name: 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(COCCO)c1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H27F3N4O5/c1-16(19-5-7-20(8-6-19)25(36)37)30-23(35)21-22(26(27,28)29)31-33-10-9-32(24(21)33)14-17-3-2-4-18(13-17)15-38-12-11-34/h2-8,13,16,34H,9-12,14-15H2,1H3,(H,30,35)(H,36,37)
• InChIKey: ZGTBCWXTJWZQAP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 116.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030686) is 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1cccc(COCCO)c1)CC2)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is ZGTBCWXTJWZQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O5/c1-16(19-5-7-20(8-6-19)25(36)37)30-23(35)21-22(26(27,28)29)31-33-10-9-32(24(21)33)14-17-3-2-4-18(13-17)15-38-12-11-34/h2-8,13,16,34H,9-12,14-15H2,1H3,(H,30,35)(H,36,37).

What are the key properties of 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 532.52 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-[[3-(2-hydroxyethoxymethyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).