2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid

C61H63BClFI2N14O12 — CID 161270256

About 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid

2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid (PubChem CID 161270256) has the molecular formula C61H63BClFI2N14O12 and a molecular weight of 1503.33 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid
• PubChem CID: 161270256
• Molecular Formula: C61H63BClFI2N14O12
• Molecular Weight: 1503.33 g/mol
• Exact Mass: 1502.26
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid
• SMILES: C.CCCB(O)O.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(=O)O)c(I)nn3CC2CO)cc1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2CO)cc1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(I)nn3CC2CO)cc1
• InChI: InChI=1S/C23H19ClFN5O3.C17H16IN5O3.C17H15IN4O4.C3H9BO2.CH4/c1-27-15-5-2-13(3-6-15)8-20(32)29-11-19-21(23(26)33)22(28-30(19)10-16(29)12-31)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;/h2-7,9,16,31H,8,10-12H2,(H2,26,33);2-5,12,24H,6-9H2,(H2,19,26);2-5,12,23H,6-9H2,(H,25,26);5-6H,2-3H2,1H3;1H4
• InChIKey: VDSHOOWXDALAGK-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 352.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1503.33
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid (CID 161270256) is 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid.

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

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

What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid?

The InChIKey is VDSHOOWXDALAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3.C17H16IN5O3.C17H15IN4O4.C3H9BO2.CH4/c1-27-15-5-2-13(3-6-15)8-20(32)29-11-19-21(23(26)33)22(28-30(19)10-16(29)12-31)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;/h2-7,9,16,31H,8,10-12H2,(H2,26,33);2-5,12,24H,6-9H2,(H2,19,26);2-5,12,23H,6-9H2,(H,25,26);5-6H,2-3H2,1H3;1H4.

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

2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid has a molecular weight of 1503.33 g/mol, XLogP of 6.21, 15 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-6-(hydroxymethyl)-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-carboxamide;6-(hydroxymethyl)-2-iodo-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;methane;propylboronic acid is sourced from PubChem (CID 161270256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).