1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C44H54BBrN10O4 — CID 159689116

About 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159689116) has the molecular formula C44H54BBrN10O4 and a molecular weight of 877.70 g/mol. Its IUPAC name is 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159689116
• Molecular Formula: C44H54BBrN10O4
• Molecular Weight: 877.70 g/mol
• Exact Mass: 876.36
• IUPAC Name: 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(=O)N1CCC2=C(C1)C(Nc1ccc(-c3cnn(C)c3)cc1)=NC2.CC(=O)N1CCC2=C(C1)C(Nc1ccc(Br)cc1)=NC2.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C19H21N5O.C15H16BrN3O.C10H17BN2O2/c1-13(25)24-8-7-15-9-20-19(18(15)12-24)22-17-5-3-14(4-6-17)16-10-21-23(2)11-16;1-10(20)19-7-6-11-8-17-15(14(11)9-19)18-13-4-2-12(16)3-5-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-6,10-11H,7-9,12H2,1-2H3,(H,20,22);2-5H,6-9H2,1H3,(H,17,18);6-7H,1-5H3
• InChIKey: MWEKNYZRECYYNR-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 143.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.70
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159689116) is 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(=O)N1CCC2=C(C1)C(Nc1ccc(-c3cnn(C)c3)cc1)=NC2.CC(=O)N1CCC2=C(C1)C(Nc1ccc(Br)cc1)=NC2.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is MWEKNYZRECYYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O.C15H16BrN3O.C10H17BN2O2/c1-13(25)24-8-7-15-9-20-19(18(15)12-24)22-17-5-3-14(4-6-17)16-10-21-23(2)11-16;1-10(20)19-7-6-11-8-17-15(14(11)9-19)18-13-4-2-12(16)3-5-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-6,10-11H,7-9,12H2,1-2H3,(H,20,22);2-5H,6-9H2,1H3,(H,17,18);6-7H,1-5H3.

What are the key properties of 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 877.70 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[3-[4-(1-methylpyrazol-4-yl)anilino]-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159689116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).