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

C44H55BBrN11O4 — CID 162155744

About 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 162155744) has the molecular formula C44H55BBrN11O4 and a molecular weight of 892.71 g/mol. Its IUPAC name is 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 162155744
• Molecular Formula: C44H55BBrN11O4
• Molecular Weight: 892.71 g/mol
• Exact Mass: 891.37
• IUPAC Name: 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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(Br)cc1)=NC2.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2C)C1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C19H22N6O.C15H16BrN3O.C10H17BN2O2/c1-13(26)25-9-8-18-17(12-25)19(22-24(18)3)21-16-6-4-14(5-7-16)15-10-20-23(2)11-15;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/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,22);2-5H,6-9H2,1H3,(H,17,18);6-7H,1-5H3
• InChIKey: ZLULKLDUEXNWRP-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 148.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.71
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 162155744) is 1-[3-(4-bromoanilino)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone;1-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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(Br)cc1)=NC2.CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3)nn2C)C1.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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is ZLULKLDUEXNWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O.C15H16BrN3O.C10H17BN2O2/c1-13(26)25-9-8-18-17(12-25)19(22-24(18)3)21-16-6-4-14(5-7-16)15-10-20-23(2)11-15;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/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,22);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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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 892.71 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 13 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-[1-methyl-3-[4-(1-methylpyrazol-4-yl)anilino]-6,7-dihydro-4H-pyrazolo[4,3-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 162155744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).