tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline

C71H74BF10IN16O7 — CID 159095517

About tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline

tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline (PubChem CID 159095517) has the molecular formula C71H74BF10IN16O7 and a molecular weight of 1591.17 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline
• PubChem CID: 159095517
• Molecular Formula: C71H74BF10IN16O7
• Molecular Weight: 1591.17 g/mol
• Exact Mass: 1590.49
• IUPAC Name: tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(-c3ccc(F)cc3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.Fc1ccc(-c2nnn3c2CNCC3)cc1.Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)N1CCn2nnc(-c3ccc(F)cc3)c2C1.OB(O)c1ccc(F)cc1
• InChI: InChI=1S/C19H15F4N5O.C17H20FN3O2.C11H11FN4.C11H16IN3O2.C7H6F3N.C6H6BFO2/c20-14-6-4-12(5-7-14)17-16-11-27(8-9-28(16)26-25-17)18(29)24-15-3-1-2-13(10-15)19(21,22)23;1-17(2,3)23-16(22)20-8-9-21-15(11-20)14(10-19-21)12-4-6-13(18)7-5-12;12-9-3-1-8(2-4-9)11-10-7-13-5-6-16(10)15-14-11;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;8-7(9,10)5-2-1-3-6(11)4-5;8-6-3-1-5(2-4-6)7(9)10/h1-7,10H,8-9,11H2,(H,24,29);4-7,10H,8-9,11H2,1-3H3;1-4,13H,5-7H2;6H,4-5,7H2,1-3H3;1-4H,11H2;1-4,9-10H
• InChIKey: KCPQZWTYYIJJED-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 266.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.17
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline?

The IUPAC name of tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline (CID 159095517) is tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline.

What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline?

The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline is CC(C)(C)OC(=O)N1CCn2ncc(-c3ccc(F)cc3)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.Fc1ccc(-c2nnn3c2CNCC3)cc1.Nc1cccc(C(F)(F)F)c1.O=C(Nc1cccc(C(F)(F)F)c1)N1CCn2nnc(-c3ccc(F)cc3)c2C1.OB(O)c1ccc(F)cc1.

What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline?

The InChIKey is KCPQZWTYYIJJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N5O.C17H20FN3O2.C11H11FN4.C11H16IN3O2.C7H6F3N.C6H6BFO2/c20-14-6-4-12(5-7-14)17-16-11-27(8-9-28(16)26-25-17)18(29)24-15-3-1-2-13(10-15)19(21,22)23;1-17(2,3)23-16(22)20-8-9-21-15(11-20)14(10-19-21)12-4-6-13(18)7-5-12;12-9-3-1-8(2-4-9)11-10-7-13-5-6-16(10)15-14-11;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;8-7(9,10)5-2-1-3-6(11)4-5;8-6-3-1-5(2-4-6)7(9)10/h1-7,10H,8-9,11H2,(H,24,29);4-7,10H,8-9,11H2,1-3H3;1-4,13H,5-7H2;6H,4-5,7H2,1-3H3;1-4H,11H2;1-4,9-10H.

What are the key properties of tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline?

tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline has a molecular weight of 1591.17 g/mol, XLogP of 12.81, 5 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(4-fluorophenyl)boronic acid;3-(4-fluorophenyl)-4,5,6,7-tetrahydrotriazolo[1,5-a]pyrazine;3-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxamide;3-(trifluoromethyl)aniline is sourced from PubChem (CID 159095517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).