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

C82H102BrClN14O21 — CID 158541030

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

2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (PubChem CID 158541030) has the molecular formula C82H102BrClN14O21 and a molecular weight of 1735.15 g/mol. Its IUPAC name is 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
• PubChem CID: 158541030
• Molecular Formula: C82H102BrClN14O21
• Molecular Weight: 1735.15 g/mol
• Exact Mass: 1732.62
• IUPAC Name: 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
• SMILES: C=CCBr.C=CCOC(=O)[C@@H]1C[C@H]2C[C@H]2N1.C=CCOC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21.C=CCOC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ncccc12.CC(=O)c1nn(CC(=O)O)c2ncccc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.Cl
• InChI: InChI=1S/C19H20N4O4.C16H16N4O4.C14H21NO4.C11H17NO4.C10H9N3O3.C9H13NO2.C3H5Br.ClH/c1-3-7-27-19(26)15-9-12-8-14(12)23(15)16(25)10-22-18-13(5-4-6-20-18)17(21-22)11(2)24;1-8(21)14-10-3-2-4-17-15(10)19(18-14)7-13(22)20-11-5-9(11)6-12(20)16(23)24;1-5-6-18-12(16)11-8-9-7-10(9)15(11)13(17)19-14(2,3)4;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-6(14)9-7-3-2-4-11-10(7)13(12-9)5-8(15)16;1-2-3-12-9(11)8-5-6-4-7(6)10-8;1-2-3-4;/h3-6,12,14-15H,1,7-10H2,2H3;2-4,9,11-12H,5-7H2,1H3,(H,23,24);5,9-11H,1,6-8H2,2-4H3;6-8H,4-5H2,1-3H3,(H,13,14);2-4H,5H2,1H3,(H,15,16);2,6-8,10H,1,3-5H2;2H,1,3H2;1H/t12-,14-,15+;9-,11-,12+;9-,10-,11+;6-,7-,8+;;6-,7-,8+;;/m1111.1../s1
• InChIKey: XVHAZTVQFMJHKT-PLKYIOOLSA-N
• XLogP: 8.82
• TPSA: 445.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.15
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (CID 158541030) is 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.

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

The canonical SMILES for 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is C=CCBr.C=CCOC(=O)[C@@H]1C[C@H]2C[C@H]2N1.C=CCOC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21.C=CCOC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)OC(C)(C)C.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)O)c2ncccc12.CC(=O)c1nn(CC(=O)O)c2ncccc12.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.Cl.

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

The InChIKey is XVHAZTVQFMJHKT-PLKYIOOLSA-N. The full InChI is InChI=1S/C19H20N4O4.C16H16N4O4.C14H21NO4.C11H17NO4.C10H9N3O3.C9H13NO2.C3H5Br.ClH/c1-3-7-27-19(26)15-9-12-8-14(12)23(15)16(25)10-22-18-13(5-4-6-20-18)17(21-22)11(2)24;1-8(21)14-10-3-2-4-17-15(10)19(18-14)7-13(22)20-11-5-9(11)6-12(20)16(23)24;1-5-6-18-12(16)11-8-9-7-10(9)15(11)13(17)19-14(2,3)4;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;1-6(14)9-7-3-2-4-11-10(7)13(12-9)5-8(15)16;1-2-3-12-9(11)8-5-6-4-7(6)10-8;1-2-3-4;/h3-6,12,14-15H,1,7-10H2,2H3;2-4,9,11-12H,5-7H2,1H3,(H,23,24);5,9-11H,1,6-8H2,2-4H3;6-8H,4-5H2,1-3H3,(H,13,14);2-4H,5H2,1H3,(H,15,16);2,6-8,10H,1,3-5H2;2H,1,3H2;1H/t12-,14-,15+;9-,11-,12+;9-,10-,11+;6-,7-,8+;;6-,7-,8+;;/m1111.1../s1.

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

2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride has a molecular weight of 1735.15 g/mol, XLogP of 8.82, 21 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetic acid;(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;3-bromoprop-1-ene;2-O-tert-butyl 3-O-prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;prop-2-enyl (1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate;prop-2-enyl (1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is sourced from PubChem (CID 158541030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).