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

C26H25F3N4O4 — CID 135361146

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

4-[1-[[1-[[4-(3-oxopropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 135361146) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 4-[1-[[1-[[4-(3-oxopropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[1-[[4-(3-oxopropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 135361146
• Molecular Formula: C26H25F3N4O4
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[1-[[1-[[4-(3-oxopropyl)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(Cc1ccc(CCC=O)cc1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H25F3N4O4/c1-16(19-8-10-20(11-9-19)25(36)37)30-23(35)21-22(26(27,28)29)31-33-13-12-32(24(21)33)15-18-6-4-17(5-7-18)3-2-14-34/h4-11,14,16H,2-3,12-13,15H2,1H3,(H,30,35)(H,36,37)
• InChIKey: GBDPPWNGGTUIRW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[1-[[4-(3-oxopropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 135361146) is 4-[1-[[1-[[4-(3-oxopropyl)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-[[4-(3-oxopropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[1-[[1-[[4-(3-oxopropyl)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(Cc1ccc(CCC=O)cc1)CC2)c1ccc(C(=O)O)cc1.

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

The InChIKey is GBDPPWNGGTUIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-16(19-8-10-20(11-9-19)25(36)37)30-23(35)21-22(26(27,28)29)31-33-13-12-32(24(21)33)15-18-6-4-17(5-7-18)3-2-14-34/h4-11,14,16H,2-3,12-13,15H2,1H3,(H,30,35)(H,36,37).

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

4-[1-[[1-[[4-(3-oxopropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 514.50 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-[[4-(3-oxopropyl)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 135361146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).