1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid

C84H89BClFI3N17O16Si — CID 158686826

About 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid

1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid (PubChem CID 158686826) has the molecular formula C84H89BClFI3N17O16Si and a molecular weight of 2066.80 g/mol. Its IUPAC name is 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid.

Molecular Properties

• Compound Name: 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid
• PubChem CID: 158686826
• Molecular Formula: C84H89BClFI3N17O16Si
• Molecular Weight: 2066.80 g/mol
• Exact Mass: 2065.33
• IUPAC Name: 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid
• SMILES: CCCB(O)O.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(=O)O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(=O)O)c(I)nn3CC2CO)cc1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(C)=O)c(I)nn3CC2CO[Si](C)(C)C(C)(C)C)cc1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(I)nn3CC2CO)cc1
• InChI: InChI=1S/C24H31IN4O3Si.C23H18ClFN4O4.C17H16IN5O3.C17H15IN4O4.C3H9BO2/c1-16(30)22-20-14-28(21(31)12-17-8-10-18(26-5)11-9-17)19(13-29(20)27-23(22)25)15-32-33(6,7)24(2,3)4;1-26-15-5-2-13(3-6-15)8-20(31)28-11-19-21(23(32)33)22(27-29(19)10-16(28)12-30)14-4-7-18(25)17(24)9-14;1-20-11-4-2-10(3-5-11)6-14(25)22-8-13-15(17(19)26)16(18)21-23(13)7-12(22)9-24;1-19-11-4-2-10(3-5-11)6-14(24)21-8-13-15(17(25)26)16(18)20-22(13)7-12(21)9-23;1-2-3-4(5)6/h8-11,19H,12-15H2,1-4,6-7H3;2-7,9,16,30H,8,10-12H2,(H,32,33);2-5,12,24H,6-9H2,(H2,19,26);2-5,12,23H,6-9H2,(H,25,26);5-6H,2-3H2,1H3
• InChIKey: IFVPESRGUOJMRG-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 415.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2066.80
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid?

The IUPAC name of 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid (CID 158686826) is 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid.

What is the SMILES notation for 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid?

The canonical SMILES for 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid is CCCB(O)O.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(=O)O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(=O)O)c(I)nn3CC2CO)cc1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(C)=O)c(I)nn3CC2CO[Si](C)(C)C(C)(C)C)cc1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(I)nn3CC2CO)cc1.

What is the InChIKey of 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid?

The InChIKey is IFVPESRGUOJMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31IN4O3Si.C23H18ClFN4O4.C17H16IN5O3.C17H15IN4O4.C3H9BO2/c1-16(30)22-20-14-28(21(31)12-17-8-10-18(26-5)11-9-17)19(13-29(20)27-23(22)25)15-32-33(6,7)24(2,3)4;1-26-15-5-2-13(3-6-15)8-20(31)28-11-19-21(23(32)33)22(27-29(19)10-16(28)12-30)14-4-7-18(25)17(24)9-14;1-20-11-4-2-10(3-5-11)6-14(25)22-8-13-15(17(19)26)16(18)21-23(13)7-12(22)9-24;1-19-11-4-2-10(3-5-11)6-14(24)21-8-13-15(17(25)26)16(18)20-22(13)7-12(21)9-23;1-2-3-4(5)6/h8-11,19H,12-15H2,1-4,6-7H3;2-7,9,16,30H,8,10-12H2,(H,32,33);2-5,12,24H,6-9H2,(H2,19,26);2-5,12,23H,6-9H2,(H,25,26);5-6H,2-3H2,1H3.

What are the key properties of 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid?

1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid has a molecular weight of 2066.80 g/mol, XLogP of 11.39, 21 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-acetyl-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(4-isocyanophenyl)ethanone;2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;propylboronic acid is sourced from PubChem (CID 158686826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).