methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C55H50BF3N10O9S — CID 158551705

About methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158551705) has the molecular formula C55H50BF3N10O9S and a molecular weight of 1094.94 g/mol. Its IUPAC name is methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158551705
• Molecular Formula: C55H50BF3N10O9S
• Molecular Weight: 1094.94 g/mol
• Exact Mass: 1094.35
• IUPAC Name: methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C=CCn1cc(-c2cc3c(cn2)[nH]c2nccc(-c4ccc(C(=O)OC)cc4)c23)cn1.C=CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(-c2ccnc3[nH]c4cnc(OS(=O)(=O)C(F)(F)F)cc4c23)cc1
• InChI: InChI=1S/C24H19N5O2.C19H12F3N3O5S.C12H19BN2O2/c1-3-10-29-14-17(12-27-29)20-11-19-21(13-26-20)28-23-22(19)18(8-9-25-23)15-4-6-16(7-5-15)24(30)31-2;1-29-18(26)11-4-2-10(3-5-11)12-6-7-23-17-16(12)13-8-15(24-9-14(13)25-17)30-31(27,28)19(20,21)22;1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h3-9,11-14H,1,10H2,2H3,(H,25,28);2-9H,1H3,(H,23,25);6,8-9H,1,7H2,2-5H3
• InChIKey: HPUKFYQOSOWCKD-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 233.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.94
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158551705) is methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C=CCn1cc(-c2cc3c(cn2)[nH]c2nccc(-c4ccc(C(=O)OC)cc4)c23)cn1.C=CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(-c2ccnc3[nH]c4cnc(OS(=O)(=O)C(F)(F)F)cc4c23)cc1.

What is the InChIKey of methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is HPUKFYQOSOWCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2.C19H12F3N3O5S.C12H19BN2O2/c1-3-10-29-14-17(12-27-29)20-11-19-21(13-26-20)28-23-22(19)18(8-9-25-23)15-4-6-16(7-5-15)24(30)31-2;1-29-18(26)11-4-2-10(3-5-11)12-6-7-23-17-16(12)13-8-15(24-9-14(13)25-17)30-31(27,28)19(20,21)22;1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13/h3-9,11-14H,1,10H2,2H3,(H,25,28);2-9H,1H3,(H,23,25);6,8-9H,1,7H2,2-5H3.

What are the key properties of methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1094.94 g/mol, XLogP of 9.78, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-(1-prop-2-enylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;methyl 4-[4-(trifluoromethylsulfonyloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]benzoate;1-prop-2-enyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158551705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).