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

C81H68BBrCl5F7N14O8 — CID 160975330

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

1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate (PubChem CID 160975330) has the molecular formula C81H68BBrCl5F7N14O8 and a molecular weight of 1766.49 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate.

Molecular Properties

• Compound Name: 1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate
• PubChem CID: 160975330
• Molecular Formula: C81H68BBrCl5F7N14O8
• Molecular Weight: 1766.49 g/mol
• Exact Mass: 1762.30
• IUPAC Name: 1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate
• SMILES: CC1(C)OB(c2cc(F)cc(Cl)c2)OC1(C)C.Fc1cc(Cl)cc(Br)c1.NC(=O)c1c(-c2cc(F)cc(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2cc(F)cc(Cl)c2)nn2c1CNCC2.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4cc(F)cc(Cl)c4)c(C(N)=O)c3C2)cc1F.[C-]#[N+]c1ccc(NC(=O)Oc2ccccc2)cc1F
• InChI: InChI=1S/C22H16ClF2N5O2.C14H13ClFN3O.C14H9FN2O2.C13H12ClFN4O.C12H15BClFO2.C6H3BrClF/c1-27-17-3-2-12(6-16(17)25)7-19(31)29-4-5-30-18(11-29)20(22(26)32)21(28-30)13-8-14(23)10-15(24)9-13;15-9-5-8(6-10(16)7-9)13-12(14(17)20)11-3-1-2-4-19(11)18-13;1-16-13-8-7-10(9-12(13)15)17-14(18)19-11-5-3-2-4-6-11;14-8-3-7(4-9(15)5-8)12-11(13(16)20)10-6-17-1-2-19(10)18-12;1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8;7-4-1-5(8)3-6(9)2-4/h2-3,6,8-10H,4-5,7,11H2,(H2,26,32);5-7H,1-4H2,(H2,17,20);2-9H,(H,17,18);3-5,17H,1-2,6H2,(H2,16,20);5-7H,1-4H3;1-3H
• InChIKey: SYUFAQQXYFOTPQ-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 280.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.49
LogP ≤ 5	18.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of 1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate (CID 160975330) is 1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate.

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

The canonical SMILES for 1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate is CC1(C)OB(c2cc(F)cc(Cl)c2)OC1(C)C.Fc1cc(Cl)cc(Br)c1.NC(=O)c1c(-c2cc(F)cc(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2cc(F)cc(Cl)c2)nn2c1CNCC2.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4cc(F)cc(Cl)c4)c(C(N)=O)c3C2)cc1F.[C-]#[N+]c1ccc(NC(=O)Oc2ccccc2)cc1F.

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

The InChIKey is SYUFAQQXYFOTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5O2.C14H13ClFN3O.C14H9FN2O2.C13H12ClFN4O.C12H15BClFO2.C6H3BrClF/c1-27-17-3-2-12(6-16(17)25)7-19(31)29-4-5-30-18(11-29)20(22(26)32)21(28-30)13-8-14(23)10-15(24)9-13;15-9-5-8(6-10(16)7-9)13-12(14(17)20)11-3-1-2-4-19(11)18-13;1-16-13-8-7-10(9-12(13)15)17-14(18)19-11-5-3-2-4-6-11;14-8-3-7(4-9(15)5-8)12-11(13(16)20)10-6-17-1-2-19(10)18-12;1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8;7-4-1-5(8)3-6(9)2-4/h2-3,6,8-10H,4-5,7,11H2,(H2,26,32);5-7H,1-4H2,(H2,17,20);2-9H,(H,17,18);3-5,17H,1-2,6H2,(H2,16,20);5-7H,1-4H3;1-3H.

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

1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate has a molecular weight of 1766.49 g/mol, XLogP of 18.05, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-chloro-5-fluorobenzene;2-(3-chloro-5-fluorophenyl)-5-[2-(3-fluoro-4-isocyanophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-(3-chloro-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;phenyl N-(3-fluoro-4-isocyanophenyl)carbamate is sourced from PubChem (CID 160975330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).