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

C25H26F3N5O3 — CID 129030655

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

4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030655) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030655
• Molecular Formula: C25H26F3N5O3
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.20
• IUPAC Name: 4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(N(C)C)cc1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H26F3N5O3/c1-15(17-6-8-18(9-7-17)24(35)36)29-22(34)20-21(25(26,27)28)30-33-13-12-32(23(20)33)14-16-4-10-19(11-5-16)31(2)3/h4-11,15H,12-14H2,1-3H3,(H,29,34)(H,35,36)/t15-/m0/s1
• InChIKey: HLHDTLYPYQLBIJ-HNNXBMFYSA-N
• XLogP: 4.18
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030655) is 4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

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

The canonical SMILES for 4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1c(C(F)(F)F)nn2c1N(Cc1ccc(N(C)C)cc1)CC2)c1ccc(C(=O)O)cc1.

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

The InChIKey is HLHDTLYPYQLBIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-15(17-6-8-18(9-7-17)24(35)36)29-22(34)20-21(25(26,27)28)30-33-13-12-32(23(20)33)14-16-4-10-19(11-5-16)31(2)3/h4-11,15H,12-14H2,1-3H3,(H,29,34)(H,35,36)/t15-/m0/s1.

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

4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 501.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[1-[[4-(dimethylamino)phenyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).