tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol

C87H121Cl4F4N17O13Si — CID 159958335

About tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol

tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol (PubChem CID 159958335) has the molecular formula C87H121Cl4F4N17O13Si and a molecular weight of 1858.92 g/mol. Its IUPAC name is tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol.

Molecular Properties

• Compound Name: tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol
• PubChem CID: 159958335
• Molecular Formula: C87H121Cl4F4N17O13Si
• Molecular Weight: 1858.92 g/mol
• Exact Mass: 1855.78
• IUPAC Name: tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol
• SMILES: C.CC.CC(C)(C)CC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1.CN.CO.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2CCO.[C-]#[N+]c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)CC2CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H36ClFN4O3Si.C21H26ClFN4O3.C20H24ClFN4O4.C15H16ClFN4O2.C2H6.CH5N.CH4O.CH4/c1-25(2,3)35-24(33)31-15-18(12-13-34-36(8,9)26(4,5)6)32-21(16-31)23(29-7)22(30-32)17-10-11-20(28)19(27)14-17;1-21(2,3)9-17(29)26-10-13(6-7-28)27-16(11-26)18(20(24)30)19(25-27)12-4-5-15(23)14(22)8-12;1-20(2,3)30-19(29)25-9-12(6-7-27)26-15(10-25)16(18(23)28)17(24-26)11-4-5-14(22)13(21)8-11;16-10-5-8(1-2-11(10)17)14-13(15(18)23)12-7-19-6-9(3-4-22)21(12)20-14;3*1-2;/h10-11,14,18H,12-13,15-16H2,1-6,8-9H3;4-5,8,13,28H,6-7,9-11H2,1-3H3,(H2,24,30);4-5,8,12,27H,6-7,9-10H2,1-3H3,(H2,23,28);1-2,5,9,19,22H,3-4,6-7H2,(H2,18,23);1-2H3;2H2,1H3;2H,1H3;1H4
• InChIKey: OCZPODXBBSPFII-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 412.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.92
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol?

The IUPAC name of tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol (CID 159958335) is tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol.

What is the SMILES notation for tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol?

The canonical SMILES for tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol is C.CC.CC(C)(C)CC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1.CC(C)(C)OC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C(CCO)C1.CN.CO.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2CCO.[C-]#[N+]c1c(-c2ccc(F)c(Cl)c2)nn2c1CN(C(=O)OC(C)(C)C)CC2CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol?

The InChIKey is OCZPODXBBSPFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN4O3Si.C21H26ClFN4O3.C20H24ClFN4O4.C15H16ClFN4O2.C2H6.CH5N.CH4O.CH4/c1-25(2,3)35-24(33)31-15-18(12-13-34-36(8,9)26(4,5)6)32-21(16-31)23(29-7)22(30-32)17-10-11-20(28)19(27)14-17;1-21(2,3)9-17(29)26-10-13(6-7-28)27-16(11-26)18(20(24)30)19(25-27)12-4-5-15(23)14(22)8-12;1-20(2,3)30-19(29)25-9-12(6-7-27)26-15(10-25)16(18(23)28)17(24-26)11-4-5-14(22)13(21)8-11;16-10-5-8(1-2-11(10)17)14-13(15(18)23)12-7-19-6-9(3-4-22)21(12)20-14;3*1-2;/h10-11,14,18H,12-13,15-16H2,1-6,8-9H3;4-5,8,13,28H,6-7,9-11H2,1-3H3,(H2,24,30);4-5,8,12,27H,6-7,9-10H2,1-3H3,(H2,23,28);1-2,5,9,19,22H,3-4,6-7H2,(H2,18,23);1-2H3;2H2,1H3;2H,1H3;1H4.

What are the key properties of tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol?

tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol has a molecular weight of 1858.92 g/mol, XLogP of 16.17, 18 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(3-chloro-4-fluorophenyl)-3-isocyano-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl 3-carbamoyl-2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-7-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-7-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;ethane;methanamine;methane;methanol is sourced from PubChem (CID 159958335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).