(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane

C₆₆H₇₂BCl₄F₈IN₁₄O₉ — CID 158814888

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

(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane (PubChem CID 158814888) has the molecular formula C₆₆H₇₂BCl₄F₈IN₁₄O₉ and a molecular weight of 1636.90 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane.

Molecular Properties

• Compound Name: (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane
• PubChem CID: 158814888
• Molecular Formula: C₆₆H₇₂BCl₄F₈IN₁₄O₉
• Molecular Weight: 1636.90 g/mol
• Exact Mass: 1634.34
• IUPAC Name: (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane
• SMILES: C.CC(C)(C(=O)O)C(F)F.CC(C)(CC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1)C(F)F.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2.NC(=O)c1c(I)nn2c1CCCC2.OB(O)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C19H20ClF3N4O2.C14H13ClFN3O.C13H12ClFN4O.C8H10IN3O.C6H5BClFO2.C5H8F2O2.CH4/c1-19(2,18(22)23)8-14(28)26-5-6-27-13(9-26)15(17(24)29)16(25-27)10-3-4-12(21)11(20)7-10;15-9-7-8(4-5-10(9)16)13-12(14(17)20)11-3-1-2-6-19(11)18-13;14-8-5-7(1-2-9(8)15)12-11(13(16)20)10-6-17-3-4-19(10)18-12;9-7-6(8(10)13)5-3-1-2-4-12(5)11-7;8-5-3-4(7(10)11)1-2-6(5)9;1-5(2,3(6)7)4(8)9;/h3-4,7,18H,5-6,8-9H2,1-2H3,(H2,24,29);4-5,7H,1-3,6H2,(H2,17,20);1-2,5,17H,3-4,6H2,(H2,16,20);1-4H2,(H2,10,13);1-3,10-11H;3H,1-2H3,(H,8,9);1H4
• InChIKey: IVDHXODHWNYRFS-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 353.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.90
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane?

The IUPAC name of (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane (CID 158814888) is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane.

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

The canonical SMILES for (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane is C.CC(C)(C(=O)O)C(F)F.CC(C)(CC(=O)N1CCn2nc(-c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1)C(F)F.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CCCC2.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2.NC(=O)c1c(I)nn2c1CCCC2.OB(O)c1ccc(F)c(Cl)c1.

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

The InChIKey is IVDHXODHWNYRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2.C14H13ClFN3O.C13H12ClFN4O.C8H10IN3O.C6H5BClFO2.C5H8F2O2.CH4/c1-19(2,18(22)23)8-14(28)26-5-6-27-13(9-26)15(17(24)29)16(25-27)10-3-4-12(21)11(20)7-10;15-9-7-8(4-5-10(9)16)13-12(14(17)20)11-3-1-2-6-19(11)18-13;14-8-5-7(1-2-9(8)15)12-11(13(16)20)10-6-17-3-4-19(10)18-12;9-7-6(8(10)13)5-3-1-2-4-12(5)11-7;8-5-3-4(7(10)11)1-2-6(5)9;1-5(2,3(6)7)4(8)9;/h3-4,7,18H,5-6,8-9H2,1-2H3,(H2,24,29);4-5,7H,1-3,6H2,(H2,17,20);1-2,5,17H,3-4,6H2,(H2,16,20);1-4H2,(H2,10,13);1-3,10-11H;3H,1-2H3,(H,8,9);1H4.

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

(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane has a molecular weight of 1636.90 g/mol, XLogP of 10.87, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(4,4-difluoro-3,3-dimethylbutanoyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;3,3-difluoro-2,2-dimethylpropanoic acid;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;methane is sourced from PubChem (CID 158814888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158814888 — identifiers, structure, computed properties (public domain)

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