Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

C₆₈H₉₀Cl₂F₁₀IN₁₇O₅ — CID 159217213

About Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (PubChem CID 159217213) has the molecular formula C₆₈H₉₀Cl₂F₁₀IN₁₇O₅ and a molecular weight of 1613.37 g/mol. Its IUPAC name is tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

Molecular Properties

• Compound Name: Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• PubChem CID: 159217213
• Molecular Formula: C₆₈H₉₀Cl₂F₁₀IN₁₇O₅
• Molecular Weight: 1613.37 g/mol
• Exact Mass: 1611.56
• IUPAC Name: tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
• SMILES: CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCC(F)(F)CC3)c2C1.FC1(F)CCN(c2cnn3c2CNCC3)CC1.FC1(F)CCNCC1.Nc1ccc(F)c(Cl)c1.O=C(Cc1ccc(F)c(Cl)c1)N1CCn2ncc(N3CCC(F)(F)CC3)c2C1
• InChI: InChI=1S/C19H20ClF3N4O.C16H24F2N4O2.C11H16F2N4.C11H16IN3O2.C6H5ClFN.C5H9F2N/c20-14-9-13(1-2-15(14)21)10-18(28)26-7-8-27-17(12-26)16(11-24-27)25-5-3-19(22,23)4-6-25;1-15(2,3)24-14(23)21-8-9-22-13(11-21)12(10-19-22)20-6-4-16(17,18)5-7-20;12-11(13)1-4-16(5-2-11)9-8-15-17-6-3-14-7-10(9)17;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;7-5-3-4(9)1-2-6(5)8;6-5(7)1-3-8-4-2-5/h1-2,9,11H,3-8,10,12H2;10H,4-9,11H2,1-3H3;8,14H,1-7H2;6H,4-5,7H2,1-3H3;1-3H,9H2;8H,1-4H2
• InChIKey: KRFLUYQQQHPYCT-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 210.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.37
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The IUPAC name of Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine (CID 159217213) is tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine.

What is the SMILES notation for Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The canonical SMILES for Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is CC(C)(C)OC(=O)N1CCn2ncc(I)c2C1.CC(C)(C)OC(=O)N1CCn2ncc(N3CCC(F)(F)CC3)c2C1.FC1(F)CCN(c2cnn3c2CNCC3)CC1.FC1(F)CCNCC1.Nc1ccc(F)c(Cl)c1.O=C(Cc1ccc(F)c(Cl)c1)N1CCn2ncc(N3CCC(F)(F)CC3)c2C1.

What is the InChIKey of Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

The InChIKey is KRFLUYQQQHPYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O.C16H24F2N4O2.C11H16F2N4.C11H16IN3O2.C6H5ClFN.C5H9F2N/c20-14-9-13(1-2-15(14)21)10-18(28)26-7-8-27-17(12-26)16(11-24-27)25-5-3-19(22,23)4-6-25;1-15(2,3)24-14(23)21-8-9-22-13(11-21)12(10-19-22)20-6-4-16(17,18)5-7-20;12-11(13)1-4-16(5-2-11)9-8-15-17-6-3-14-7-10(9)17;1-11(2,3)17-10(16)14-4-5-15-9(7-14)8(12)6-13-15;7-5-3-4(9)1-2-6(5)8;6-5(7)1-3-8-4-2-5/h1-2,9,11H,3-8,10,12H2;10H,4-9,11H2,1-3H3;8,14H,1-7H2;6H,4-5,7H2,1-3H3;1-3H,9H2;8H,1-4H2.

What are the key properties of Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine?

Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine has a molecular weight of 1613.37 g/mol, XLogP of 12.89, 5 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-(4,4-difluoropiperidin-1-yl)-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;3-chloro-4-fluoroaniline;2-(3-chloro-4-fluorophenyl)-1-[3-(4,4-difluoropiperidin-1-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone;4,4-difluoropiperidine;3-(4,4-difluoropiperidin-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 159217213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159217213 — identifiers, structure, computed properties (public domain)

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