tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C44H51BrF2N8O6 — CID 175952803

About tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 175952803) has the molecular formula C44H51BrF2N8O6 and a molecular weight of 905.84 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 175952803
• Molecular Formula: C44H51BrF2N8O6
• Molecular Weight: 905.84 g/mol
• Exact Mass: 904.31
• IUPAC Name: tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(F)cc3)c(Br)c2C1.CC(C)(C)OC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nn3c2CN(C(=O)OC(C)(C)C)CC3)ccn1
• InChI: InChI=1S/C27H32FN5O4.C17H19BrFN3O2/c1-26(2,3)36-24(34)30-21-15-18(11-12-29-21)22-20-16-32(25(35)37-27(4,5)6)13-14-33(20)31-23(22)17-7-9-19(28)10-8-17;1-17(2,3)24-16(23)21-8-9-22-13(10-21)14(18)15(20-22)11-4-6-12(19)7-5-11/h7-12,15H,13-14,16H2,1-6H3,(H,29,30,34);4-7H,8-10H2,1-3H3
• InChIKey: VYUHXKPKPVPFIZ-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 145.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.84
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 175952803) is tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(F)cc3)c(Br)c2C1.CC(C)(C)OC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nn3c2CN(C(=O)OC(C)(C)C)CC3)ccn1.

What is the InChIKey of tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is VYUHXKPKPVPFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4.C17H19BrFN3O2/c1-26(2,3)36-24(34)30-21-15-18(11-12-29-21)22-20-16-32(25(35)37-27(4,5)6)13-14-33(20)31-23(22)17-7-9-19(28)10-8-17;1-17(2,3)24-16(23)21-8-9-22-13(10-21)14(18)15(20-22)11-4-6-12(19)7-5-11/h7-12,15H,13-14,16H2,1-6H3,(H,29,30,34);4-7H,8-10H2,1-3H3.

What are the key properties of tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 905.84 g/mol, XLogP of 10.05, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 2-(4-fluorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 175952803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).