ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

C59H65BrF14N14O6 — CID 161485503

About ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 161485503) has the molecular formula C59H65BrF14N14O6 and a molecular weight of 1412.14 g/mol. Its IUPAC name is ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• PubChem CID: 161485503
• Molecular Formula: C59H65BrF14N14O6
• Molecular Weight: 1412.14 g/mol
• Exact Mass: 1410.42
• IUPAC Name: ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
• SMILES: CC(=O)C(C)n1nc(C(F)(F)F)cc1C.CCOC(=O)C(C)Br.Cc1cc(C(F)(F)F)n[nH]1.Cc1cc(C(F)(F)F)nn1C(C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1C(C)C(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1
• InChI: InChI=1S/C20H19F4N5O.C12H12FN3.C9H11F3N2O.C8H9F3N2O2.C5H9BrO2.C5H5F3N2/c1-12-10-18(20(22,23)24)26-28(12)13(2)19(30)27-9-3-4-16-17(27)11-25-29(16)15-7-5-14(21)6-8-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-5-4-8(9(10,11)12)13-14(5)6(2)7(3)15;1-4-3-6(8(9,10)11)12-13(4)5(2)7(14)15;1-3-8-5(7)4(2)6;1-3-2-4(10-9-3)5(6,7)8/h5-8,10-11,13H,3-4,9H2,1-2H3;3-6,8,14H,1-2,7H2;4,6H,1-3H3;3,5H,1-2H3,(H,14,15);4H,3H2,1-2H3;2H,1H3,(H,9,10)
• InChIKey: WEXPZDQRONXTRP-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 230.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.14
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?

The IUPAC name of ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 161485503) is ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

What is the SMILES notation for ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?

The canonical SMILES for ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is CC(=O)C(C)n1nc(C(F)(F)F)cc1C.CCOC(=O)C(C)Br.Cc1cc(C(F)(F)F)n[nH]1.Cc1cc(C(F)(F)F)nn1C(C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.Cc1cc(C(F)(F)F)nn1C(C)C(=O)O.Fc1ccc(-n2ncc3c2CCCN3)cc1.

What is the InChIKey of ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?

The InChIKey is WEXPZDQRONXTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O.C12H12FN3.C9H11F3N2O.C8H9F3N2O2.C5H9BrO2.C5H5F3N2/c1-12-10-18(20(22,23)24)26-28(12)13(2)19(30)27-9-3-4-16-17(27)11-25-29(16)15-7-5-14(21)6-8-15;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-5-4-8(9(10,11)12)13-14(5)6(2)7(3)15;1-4-3-6(8(9,10)11)12-13(4)5(2)7(14)15;1-3-8-5(7)4(2)6;1-3-2-4(10-9-3)5(6,7)8/h5-8,10-11,13H,3-4,9H2,1-2H3;3-6,8,14H,1-2,7H2;4,6H,1-3H3;3,5H,1-2H3,(H,14,15);4H,3H2,1-2H3;2H,1H3,(H,9,10).

What are the key properties of ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?

ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 1412.14 g/mol, XLogP of 13.73, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-bromopropanoate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;5-methyl-3-(trifluoromethyl)-1H-pyrazole;3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-one;2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 161485503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).