4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C44H54BBrN10O4 — CID 167562156

About 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167562156) has the molecular formula C44H54BBrN10O4 and a molecular weight of 877.70 g/mol. Its IUPAC name is 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 167562156
• Molecular Formula: C44H54BBrN10O4
• Molecular Weight: 877.70 g/mol
• Exact Mass: 876.36
• IUPAC Name: 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1.Cc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1Br.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C19H21N5O.C15H16BrN3O.C10H17BN2O2/c1-12-7-13(3-5-16(12)14-9-21-23(2)10-14)19(25)22-17-8-15-4-6-18(17)24(15)11-20;1-9-6-10(2-4-12(9)16)15(20)18-13-7-11-3-5-14(13)19(11)8-17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3,5,7,9-10,15,17-18H,4,6,8H2,1-2H3,(H,22,25);2,4,6,11,13-14H,3,5,7H2,1H3,(H,18,20);6-7H,1-5H3/t15-,17+,18+;11-,13+,14+;/m00./s1
• InChIKey: DUOCIQGNAZQAGQ-VBMDIDLJSA-N
• XLogP: 5.50
• TPSA: 166.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167562156) is 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1-c1cnn(C)c1.Cc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2N3C#N)ccc1Br.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is DUOCIQGNAZQAGQ-VBMDIDLJSA-N. The full InChI is InChI=1S/C19H21N5O.C15H16BrN3O.C10H17BN2O2/c1-12-7-13(3-5-16(12)14-9-21-23(2)10-14)19(25)22-17-8-15-4-6-18(17)24(15)11-20;1-9-6-10(2-4-12(9)16)15(20)18-13-7-11-3-5-14(13)19(11)8-17;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3,5,7,9-10,15,17-18H,4,6,8H2,1-2H3,(H,22,25);2,4,6,11,13-14H,3,5,7H2,1H3,(H,18,20);6-7H,1-5H3/t15-,17+,18+;11-,13+,14+;/m00./s1.

What are the key properties of 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;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 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylbenzamide;N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-4-(1-methylpyrazol-4-yl)benzamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167562156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).