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

C24H28BrF3N4O3 — CID 129030656

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

4-[1-[[1-[[4-(bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 129030656) has the molecular formula C24H28BrF3N4O3 and a molecular weight of 557.41 g/mol. Its IUPAC name is 4-[1-[[1-[[4-(bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[1-[[4-(bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 129030656
• Molecular Formula: C24H28BrF3N4O3
• Molecular Weight: 557.41 g/mol
• Exact Mass: 556.13
• IUPAC Name: 4-[1-[[1-[[4-(bromomethyl)cyclohexyl]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(CBr)CC1)CC2)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H28BrF3N4O3/c1-14(17-6-8-18(9-7-17)23(34)35)29-21(33)19-20(24(26,27)28)30-32-11-10-31(22(19)32)13-16-4-2-15(12-25)3-5-16/h6-9,14-16H,2-5,10-13H2,1H3,(H,29,33)(H,34,35)
• InChIKey: DEMCDSURWGONJP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[1-[[1-[[4-(bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid (CID 129030656) is 4-[1-[[1-[[4-(bromomethyl)cyclohexyl]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-(bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[1-[[1-[[4-(bromomethyl)cyclohexyl]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(CBr)CC1)CC2)c1ccc(C(=O)O)cc1.

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

The InChIKey is DEMCDSURWGONJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrF3N4O3/c1-14(17-6-8-18(9-7-17)23(34)35)29-21(33)19-20(24(26,27)28)30-32-11-10-31(22(19)32)13-16-4-2-15(12-25)3-5-16/h6-9,14-16H,2-5,10-13H2,1H3,(H,29,33)(H,34,35).

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

4-[1-[[1-[[4-(bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 557.41 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[1-[[4-(bromomethyl)cyclohexyl]methyl]-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129030656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).