(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C50H62BBrF2N8O6 — CID 161044817

About (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161044817) has the molecular formula C50H62BBrF2N8O6 and a molecular weight of 999.81 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161044817
• Molecular Formula: C50H62BBrF2N8O6
• Molecular Weight: 999.81 g/mol
• Exact Mass: 998.40
• IUPAC Name: (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC1(C)OB(c2cnn(C3CCC3)c2)OC1(C)C.C[C@@H](Oc1cc(-c2cnn(C3CCC3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1
• InChI: InChI=1S/C22H25FN4O2.C15H16BrFN2O2.C13H21BN2O2/c1-13(14-6-7-18(28)8-14)29-20-10-15(9-19-21(20)22(23)26(2)25-19)16-11-24-27(12-16)17-4-3-5-17;1-8(9-3-4-11(20)5-9)21-13-7-10(16)6-12-14(13)15(17)19(2)18-12;1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h9-14,17H,3-8H2,1-2H3;6-9H,3-5H2,1-2H3;8-9,11H,5-7H2,1-4H3/t13-,14+;8-,9+;/m11./s1
• InChIKey: UBJBNICITLZGMK-OVHPSDKGSA-N
• XLogP: 9.96
• TPSA: 142.34 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.81
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161044817) is (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(C3CCC3)c2)OC1(C)C.C[C@@H](Oc1cc(-c2cnn(C3CCC3)c2)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.C[C@@H](Oc1cc(Br)cc2nn(C)c(F)c12)[C@H]1CCC(=O)C1.

What is the InChIKey of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is UBJBNICITLZGMK-OVHPSDKGSA-N. The full InChI is InChI=1S/C22H25FN4O2.C15H16BrFN2O2.C13H21BN2O2/c1-13(14-6-7-18(28)8-14)29-20-10-15(9-19-21(20)22(23)26(2)25-19)16-11-24-27(12-16)17-4-3-5-17;1-8(9-3-4-11(20)5-9)21-13-7-10(16)6-12-14(13)15(17)19(2)18-12;1-12(2)13(3,4)18-14(17-12)10-8-15-16(9-10)11-6-5-7-11/h9-14,17H,3-8H2,1-2H3;6-9H,3-5H2,1-2H3;8-9,11H,5-7H2,1-4H3/t13-,14+;8-,9+;/m11./s1.

What are the key properties of (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

(3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 999.81 g/mol, XLogP of 9.96, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(1R)-1-(6-bromo-3-fluoro-2-methylindazol-4-yl)oxyethyl]cyclopentan-1-one;(3S)-3-[(1R)-1-[6-(1-cyclobutylpyrazol-4-yl)-3-fluoro-2-methylindazol-4-yl]oxyethyl]cyclopentan-1-one;1-cyclobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161044817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).