(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

C67H65BCl4F4IN15O7 — CID 158749249

About (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 158749249) has the molecular formula C67H65BCl4F4IN15O7 and a molecular weight of 1547.87 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• PubChem CID: 158749249
• Molecular Formula: C67H65BCl4F4IN15O7
• Molecular Weight: 1547.87 g/mol
• Exact Mass: 1545.30
• IUPAC Name: (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• SMILES: CC1CCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C1.CC1CCc2c(C(N)=O)c(I)nn2C1.CC1Cn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2CN1.OB(O)c1ccc(F)c(Cl)c1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2C)cc1
• InChI: InChI=1S/C23H19ClFN5O2.C15H15ClFN3O.C14H14ClFN4O.C9H12IN3O.C6H5BClFO2/c1-13-11-30-19(12-29(13)20(31)9-14-3-6-16(27-2)7-4-14)21(23(26)32)22(28-30)15-5-8-18(25)17(24)10-15;1-8-2-5-12-13(15(18)21)14(19-20(12)7-8)9-3-4-11(17)10(16)6-9;1-7-6-20-11(5-18-7)12(14(17)21)13(19-20)8-2-3-10(16)9(15)4-8;1-5-2-3-6-7(9(11)14)8(10)12-13(6)4-5;8-5-3-4(7(10)11)1-2-6(5)9/h3-8,10,13H,9,11-12H2,1H3,(H2,26,32);3-4,6,8H,2,5,7H2,1H3,(H2,18,21);2-4,7,18H,5-6H2,1H3,(H2,17,21);5H,2-4H2,1H3,(H2,11,14);1-3,10-11H
• InChIKey: INGMTJPOVJNUSI-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 320.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1547.87
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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 (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?

The IUPAC name of (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 158749249) is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

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

The canonical SMILES for (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is CC1CCc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2C1.CC1CCc2c(C(N)=O)c(I)nn2C1.CC1Cn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2CN1.OB(O)c1ccc(F)c(Cl)c1.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2C)cc1.

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

The InChIKey is INGMTJPOVJNUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2.C15H15ClFN3O.C14H14ClFN4O.C9H12IN3O.C6H5BClFO2/c1-13-11-30-19(12-29(13)20(31)9-14-3-6-16(27-2)7-4-14)21(23(26)32)22(28-30)15-5-8-18(25)17(24)10-15;1-8-2-5-12-13(15(18)21)14(19-20(12)7-8)9-3-4-11(17)10(16)6-9;1-7-6-20-11(5-18-7)12(14(17)21)13(19-20)8-2-3-10(16)9(15)4-8;1-5-2-3-6-7(9(11)14)8(10)12-13(6)4-5;8-5-3-4(7(10)11)1-2-6(5)9/h3-8,10,13H,9,11-12H2,1H3,(H2,26,32);3-4,6,8H,2,5,7H2,1H3,(H2,18,21);2-4,7,18H,5-6H2,1H3,(H2,17,21);5H,2-4H2,1H3,(H2,11,14);1-3,10-11H.

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

(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 1547.87 g/mol, XLogP of 10.25, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 158749249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).