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

C₃₈H₄₁BrF₃N₉O₄ — CID 170327842

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

Tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 170327842) has the molecular formula C₃₈H₄₁BrF₃N₉O₄ and a molecular weight of 824.70 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 170327842
• Molecular Formula: C₃₈H₄₁BrF₃N₉O₄
• Molecular Weight: 824.70 g/mol
• Exact Mass: 823.24
• IUPAC Name: tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)nc3)c(-c3ccncc3)c2C1.CC(C)(C)OC(=O)N1CCn2nc(Br)c(-c3ccncc3)c2C1
• InChI: InChI=1S/C22H22F3N5O2.C16H19BrN4O2/c1-21(2,3)32-20(31)29-10-11-30-16(13-29)18(14-6-8-26-9-7-14)19(28-30)15-4-5-17(27-12-15)22(23,24)25;1-16(2,3)23-15(22)20-8-9-21-12(10-20)13(14(17)19-21)11-4-6-18-7-5-11/h4-9,12H,10-11,13H2,1-3H3;4-7H,8-10H2,1-3H3
• InChIKey: FBEATCWPZRAKFD-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 133.39 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.70
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of Tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 170327842) is tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

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

The canonical SMILES for Tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(-c3ccc(C(F)(F)F)nc3)c(-c3ccncc3)c2C1.CC(C)(C)OC(=O)N1CCn2nc(Br)c(-c3ccncc3)c2C1.

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

The InChIKey is FBEATCWPZRAKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2.C16H19BrN4O2/c1-21(2,3)32-20(31)29-10-11-30-16(13-29)18(14-6-8-26-9-7-14)19(28-30)15-4-5-17(27-12-15)22(23,24)25;1-16(2,3)23-15(22)20-8-9-21-12(10-20)13(14(17)19-21)11-4-6-18-7-5-11/h4-9,12H,10-11,13H2,1-3H3;4-7H,8-10H2,1-3H3.

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

Tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 824.70 g/mol, XLogP of 8.23, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-bromo-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-pyridin-4-yl-2-[6-(trifluoromethyl)-3-pyridinyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 170327842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170327842 — identifiers, structure, computed properties (public domain)

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