3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid

C46H49BrN9O7+ — CID 158722492

About 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid

3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid (PubChem CID 158722492) has the molecular formula C46H49BrN9O7+ and a molecular weight of 919.86 g/mol. Its IUPAC name is 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid
• PubChem CID: 158722492
• Molecular Formula: C46H49BrN9O7+
• Molecular Weight: 919.86 g/mol
• Exact Mass: 918.29
• IUPAC Name: 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid
• SMILES: C=CCBr.C=CCn1nc2c(c1C(=O)O)CCc1c[n+](O)ccc1-2.C=CCn1nc2c(c1C(=O)OCC)CCc1cnccc1-2.CCOC(=O)c1[nH]nc2c1CCc1cnccc1-2
• InChI: InChI=1S/C16H17N3O2.C14H13N3O3.C13H13N3O2.C3H5Br/c1-3-9-19-15(16(20)21-4-2)13-6-5-11-10-17-8-7-12(11)14(13)18-19;1-2-6-17-13(14(18)19)11-4-3-9-8-16(20)7-5-10(9)12(11)15-17;1-2-18-13(17)12-10-4-3-8-7-14-6-5-9(8)11(10)15-16-12;1-2-3-4/h3,7-8,10H,1,4-6,9H2,2H3;2,5,7-8H,1,3-4,6H2,(H-,15,18,19,20);5-7H,2-4H2,1H3,(H,15,16);2H,1,3H2/p+1
• InChIKey: TWFBCKBSYXSJTA-UHFFFAOYSA-O
• XLogP: 6.78
• TPSA: 204.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.86
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid?

The IUPAC name of 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid (CID 158722492) is 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid.

What is the SMILES notation for 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid?

The canonical SMILES for 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid is C=CCBr.C=CCn1nc2c(c1C(=O)O)CCc1c[n+](O)ccc1-2.C=CCn1nc2c(c1C(=O)OCC)CCc1cnccc1-2.CCOC(=O)c1[nH]nc2c1CCc1cnccc1-2.

What is the InChIKey of 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid?

The InChIKey is TWFBCKBSYXSJTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O2.C14H13N3O3.C13H13N3O2.C3H5Br/c1-3-9-19-15(16(20)21-4-2)13-6-5-11-10-17-8-7-12(11)14(13)18-19;1-2-6-17-13(14(18)19)11-4-3-9-8-16(20)7-5-10(9)12(11)15-17;1-2-18-13(17)12-10-4-3-8-7-14-6-5-9(8)11(10)15-16-12;1-2-3-4/h3,7-8,10H,1,4-6,9H2,2H3;2,5,7-8H,1,3-4,6H2,(H-,15,18,19,20);5-7H,2-4H2,1H3,(H,15,16);2H,1,3H2/p+1.

What are the key properties of 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid?

3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid has a molecular weight of 919.86 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoprop-1-ene;ethyl 4,5-dihydro-2H-pyrazolo[3,4-f]isoquinoline-3-carboxylate;ethyl 2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate;7-hydroxy-2-prop-2-enyl-4,5-dihydropyrazolo[3,4-f]isoquinolin-7-ium-3-carboxylic acid is sourced from PubChem (CID 158722492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).