tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate

C61H64BBrF3N15O12 — CID 158118702

About tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate

tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 158118702) has the molecular formula C61H64BBrF3N15O12 and a molecular weight of 1346.99 g/mol. Its IUPAC name is tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate
• PubChem CID: 158118702
• Molecular Formula: C61H64BBrF3N15O12
• Molecular Weight: 1346.99 g/mol
• Exact Mass: 1345.41
• IUPAC Name: tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate
• SMILES: CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(-c2nc(-c3cn[nH]c3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(-c3cnn(C(=O)OC(C)(C)C)c3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F
• InChI: InChI=1S/C20H20FN5O4.C15H12FN5O2.C14H23BN2O4.C12H9BrFN3O2/c1-20(2,3)30-19(28)26-10-12(8-24-26)15-9-23-17(22)16(25-15)11-5-6-13(14(21)7-11)18(27)29-4;1-23-15(22)10-3-2-8(4-11(10)16)13-14(17)18-7-12(21-13)9-5-19-20-6-9;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10/h5-10H,1-4H3,(H2,22,23);2-7H,1H3,(H2,17,18)(H,19,20);8-9H,1-7H3;2-5H,1H3,(H2,15,16)
• InChIKey: FRIMLJLRCNLWBA-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 369.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.99
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate?

The IUPAC name of tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate (CID 158118702) is tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate.

What is the SMILES notation for tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate?

The canonical SMILES for tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(-c2nc(-c3cn[nH]c3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(-c3cnn(C(=O)OC(C)(C)C)c3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(Br)cnc2N)cc1F.

What is the InChIKey of tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate?

The InChIKey is FRIMLJLRCNLWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4.C15H12FN5O2.C14H23BN2O4.C12H9BrFN3O2/c1-20(2,3)30-19(28)26-10-12(8-24-26)15-9-23-17(22)16(25-15)11-5-6-13(14(21)7-11)18(27)29-4;1-23-15(22)10-3-2-8(4-11(10)16)13-14(17)18-7-12(21-13)9-5-19-20-6-9;1-12(2,3)19-11(18)17-9-10(8-16-17)15-20-13(4,5)14(6,7)21-15;1-19-12(18)7-3-2-6(4-8(7)14)10-11(15)16-5-9(13)17-10/h5-10H,1-4H3,(H2,22,23);2-7H,1H3,(H2,17,18)(H,19,20);8-9H,1-7H3;2-5H,1H3,(H2,15,16).

What are the key properties of tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate?

tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 1346.99 g/mol, XLogP of 9.72, 9 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-amino-6-(3-fluoro-4-methoxycarbonylphenyl)pyrazin-2-yl]pyrazole-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;methyl 4-(3-amino-6-bromopyrazin-2-yl)-2-fluorobenzoate;methyl 4-[3-amino-6-(1H-pyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 158118702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).