5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C67H55BBrCl10F5N12O6 — CID 158675188

About 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158675188) has the molecular formula C67H55BBrCl10F5N12O6 and a molecular weight of 1664.49 g/mol. Its IUPAC name is 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 158675188
• Molecular Formula: C67H55BBrCl10F5N12O6
• Molecular Weight: 1664.49 g/mol
• Exact Mass: 1658.04
• IUPAC Name: 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cc(Cl)c(F)c(Cl)c2)OC1(C)C.Fc1c(Cl)cc(Br)cc1Cl.NC(=O)c1c(-c2cc(Cl)c(F)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2cc(Cl)c(F)c(Cl)c2)nn2c1CNCC2.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4cc(Cl)c(F)c(Cl)c4)c(C(N)=O)c3C2)cc1
• InChI: InChI=1S/C22H16Cl2FN5O2.C14H12Cl2FN3O.C13H11Cl2FN4O.C12H14BCl2FO2.C6H2BrCl2F/c1-27-14-4-2-12(3-5-14)8-18(31)29-6-7-30-17(11-29)19(22(26)32)21(28-30)13-9-15(23)20(25)16(24)10-13;15-8-5-7(6-9(16)12(8)17)13-11(14(18)21)10-3-1-2-4-20(10)19-13;14-7-3-6(4-8(15)11(7)16)12-10(13(17)21)9-5-18-1-2-20(9)19-12;1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7;7-3-1-4(8)6(10)5(9)2-3/h2-5,9-10H,6-8,11H2,(H2,26,32);5-6H,1-4H2,(H2,18,21);3-4,18H,1-2,5H2,(H2,17,21);5-6H,1-4H3;1-2H
• InChIKey: IEKRVBHBUBOJSA-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 237.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.49
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158675188) is 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(Cl)c(F)c(Cl)c2)OC1(C)C.Fc1c(Cl)cc(Br)cc1Cl.NC(=O)c1c(-c2cc(Cl)c(F)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2cc(Cl)c(F)c(Cl)c2)nn2c1CNCC2.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4cc(Cl)c(F)c(Cl)c4)c(C(N)=O)c3C2)cc1.

What is the InChIKey of 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is IEKRVBHBUBOJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN5O2.C14H12Cl2FN3O.C13H11Cl2FN4O.C12H14BCl2FO2.C6H2BrCl2F/c1-27-14-4-2-12(3-5-14)8-18(31)29-6-7-30-17(11-29)19(22(26)32)21(28-30)13-9-15(23)20(25)16(24)10-13;15-8-5-7(6-9(16)12(8)17)13-11(14(18)21)10-3-1-2-4-20(10)19-13;14-7-3-6(4-8(15)11(7)16)12-10(13(17)21)9-5-18-1-2-20(9)19-12;1-11(2)12(3,4)18-13(17-11)7-5-8(14)10(16)9(15)6-7;7-3-1-4(8)6(10)5(9)2-3/h2-5,9-10H,6-8,11H2,(H2,26,32);5-6H,1-4H2,(H2,18,21);3-4,18H,1-2,5H2,(H2,17,21);5-6H,1-4H3;1-2H.

What are the key properties of 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1664.49 g/mol, XLogP of 17.19, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1,3-dichloro-2-fluorobenzene;2-(3,5-dichloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3,5-dichloro-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158675188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).