2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride

C82H94BrClN10O17 — CID 159600959

About 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride

2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride (PubChem CID 159600959) has the molecular formula C82H94BrClN10O17 and a molecular weight of 1607.06 g/mol. Its IUPAC name is 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride
• PubChem CID: 159600959
• Molecular Formula: C82H94BrClN10O17
• Molecular Weight: 1607.06 g/mol
• Exact Mass: 1604.57
• IUPAC Name: 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride
• SMILES: BrCc1ccccc1.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)OCc2ccccc2)c2cnccc12.CC(=O)c1nn(CC(=O)O)c2cnccc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)OCc1ccccc1.Cl.O=C(OCc1ccccc1)[C@@H]1C[C@H]2C[C@H]2N1
• InChI: InChI=1S/C23H22N4O4.C18H23NO4.C13H15NO2.C11H17NO4.C10H9N3O3.C7H7Br.ClH/c1-14(28)22-17-7-8-24-11-20(17)26(25-22)12-21(29)27-18-9-16(18)10-19(27)23(30)31-13-15-5-3-2-4-6-15;1-18(2,3)23-17(21)19-14-9-13(14)10-15(19)16(20)22-11-12-7-5-4-6-8-12;15-13(12-7-10-6-11(10)14-12)16-8-9-4-2-1-3-5-9;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-6(14)10-7-2-3-11-4-8(7)13(12-10)5-9(15)16;8-6-7-4-2-1-3-5-7;/h2-8,11,16,18-19H,9-10,12-13H2,1H3;4-8,13-15H,9-11H2,1-3H3;1-5,10-12,14H,6-8H2;6-8H,4-5H2,1-3H3,(H,13,14);2-4H,5H2,1H3,(H,15,16);1-5H,6H2;1H/t16-,18-,19+;13-,14-,15+;10-,11-,12+;6-,7-,8+;;;/m1111.../s1
• InChIKey: VPHGSURVMHYMOO-NLLXJVQOSA-N
• XLogP: 12.17
• TPSA: 340.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.06
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride?

The IUPAC name of 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride (CID 159600959) is 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride?

The canonical SMILES for 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride is BrCc1ccccc1.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)OCc2ccccc2)c2cnccc12.CC(=O)c1nn(CC(=O)O)c2cnccc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)OCc1ccccc1.Cl.O=C(OCc1ccccc1)[C@@H]1C[C@H]2C[C@H]2N1.

What is the InChIKey of 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride?

The InChIKey is VPHGSURVMHYMOO-NLLXJVQOSA-N. The full InChI is InChI=1S/C23H22N4O4.C18H23NO4.C13H15NO2.C11H17NO4.C10H9N3O3.C7H7Br.ClH/c1-14(28)22-17-7-8-24-11-20(17)26(25-22)12-21(29)27-18-9-16(18)10-19(27)23(30)31-13-15-5-3-2-4-6-15;1-18(2,3)23-17(21)19-14-9-13(14)10-15(19)16(20)22-11-12-7-5-4-6-8-12;15-13(12-7-10-6-11(10)14-12)16-8-9-4-2-1-3-5-9;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-6(14)10-7-2-3-11-4-8(7)13(12-10)5-9(15)16;8-6-7-4-2-1-3-5-7;/h2-8,11,16,18-19H,9-10,12-13H2,1H3;4-8,13-15H,9-11H2,1-3H3;1-5,10-12,14H,6-8H2;6-8H,4-5H2,1-3H3,(H,13,14);2-4H,5H2,1H3,(H,15,16);1-5H,6H2;1H/t16-,18-,19+;13-,14-,15+;10-,11-,12+;6-,7-,8+;;;/m1111.../s1.

What are the key properties of 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride?

2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride has a molecular weight of 1607.06 g/mol, XLogP of 12.17, 17 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;benzyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;benzyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;bromomethylbenzene;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 159600959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).