tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid

C91H100BrF17N22O17 — CID 160645325

About tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 160645325) has the molecular formula C91H100BrF17N22O17 and a molecular weight of 2176.81 g/mol. Its IUPAC name is tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 160645325
• Molecular Formula: C91H100BrF17N22O17
• Molecular Weight: 2176.81 g/mol
• Exact Mass: 2174.65
• IUPAC Name: tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(Br)c2C1.COC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)CC2.COC(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2.COC(=O)c1cnn2c1CNCC2.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)CC2)C(F)(F)F.Nc1ccc(F)c(F)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C18H17F5N4O2.C15H14F2N4O3.C13H19N3O4.C11H16BrN3O2.C8H11N3O2.C6H5F2N.C2HF3O2/c2*1-10(18(21,22)23)6-16(28)12-8-24-27-5-4-26(9-15(12)27)17(29)25-11-2-3-13(19)14(20)7-11;1-24-14(22)10-7-18-21-5-4-20(8-13(10)21)15(23)19-9-2-3-11(16)12(17)6-9;1-13(2,3)20-12(18)15-5-6-16-10(8-15)9(7-14-16)11(17)19-4;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;7-5-2-1-4(9)3-6(5)8;3-2(4,5)1(6)7/h2*2-3,7-8,10H,4-6,9H2,1H3,(H,25,29);2-3,6-7H,4-5,8H2,1H3,(H,19,23);7H,5-6,8H2,1-4H3;6H,4-5,7H2,1-3H3;4,9H,2-3,5H2,1H3;1-3H,9H2;(H,6,7)/t2*10-;;;;;;/m00....../s1
• InChIKey: FTKDMMHCJRVLHX-JZJKCPHKSA-N
• XLogP: 15.73
• TPSA: 451.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.81
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 160645325) is tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCn2ncc(Br)c2C1.COC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)CC2.COC(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2.COC(=O)c1cnn2c1CNCC2.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)CC2)C(F)(F)F.C[C@@H](CC(=O)c1cnn2c1CN(C(=O)Nc1ccc(F)c(F)c1)CC2)C(F)(F)F.Nc1ccc(F)c(F)c1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is FTKDMMHCJRVLHX-JZJKCPHKSA-N. The full InChI is InChI=1S/2C18H17F5N4O2.C15H14F2N4O3.C13H19N3O4.C11H16BrN3O2.C8H11N3O2.C6H5F2N.C2HF3O2/c2*1-10(18(21,22)23)6-16(28)12-8-24-27-5-4-26(9-15(12)27)17(29)25-11-2-3-13(19)14(20)7-11;1-24-14(22)10-7-18-21-5-4-20(8-13(10)21)15(23)19-9-2-3-11(16)12(17)6-9;1-13(2,3)20-12(18)15-5-6-16-10(8-15)9(7-14-16)11(17)19-4;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;1-13-8(12)6-4-10-11-3-2-9-5-7(6)11;7-5-2-1-4(9)3-6(5)8;3-2(4,5)1(6)7/h2*2-3,7-8,10H,4-6,9H2,1H3,(H,25,29);2-3,6-7H,4-5,8H2,1H3,(H,19,23);7H,5-6,8H2,1-4H3;6H,4-5,7H2,1-3H3;4,9H,2-3,5H2,1H3;1-3H,9H2;(H,6,7)/t2*10-;;;;;;/m00....../s1.

What are the key properties of tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid?

tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 2176.81 g/mol, XLogP of 15.73, 12 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;5-O-tert-butyl 3-O-methyl 6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxylate;3,4-difluoroaniline;bis(N-(3,4-difluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4-difluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160645325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).