(4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane

C73H79BCl4F4IN15O8 — CID 159096099

About (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane

(4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane (PubChem CID 159096099) has the molecular formula C73H79BCl4F4IN15O8 and a molecular weight of 1650.05 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane.

Molecular Properties

• Compound Name: (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane
• PubChem CID: 159096099
• Molecular Formula: C73H79BCl4F4IN15O8
• Molecular Weight: 1650.05 g/mol
• Exact Mass: 1647.41
• IUPAC Name: (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane
• SMILES: CC(C)(C)CC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2CC12CC2.CC(C)(C)N=C=O.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CCC1(CC1)C2.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNC1(CC1)C2.NC(=O)c1c(I)nn2c1CCC1(CC1)C2.OB(O)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C21H24ClFN4O2.C16H15ClFN3O.C15H14ClFN4O.C10H12IN3O.C6H5BClFO2.C5H9NO/c1-20(2,3)9-16(28)26-10-15-17(19(24)29)18(12-4-5-14(23)13(22)8-12)25-27(15)11-21(26)6-7-21;17-10-7-9(1-2-11(10)18)14-13(15(19)22)12-3-4-16(5-6-16)8-21(12)20-14;16-9-5-8(1-2-10(9)17)13-12(14(18)22)11-6-19-15(3-4-15)7-21(11)20-13;11-8-7(9(12)15)6-1-2-10(3-4-10)5-14(6)13-8;8-5-2-1-4(7(10)11)3-6(5)9;1-5(2,3)6-4-7/h4-5,8H,6-7,9-11H2,1-3H3,(H2,24,29);1-2,7H,3-6,8H2,(H2,19,22);1-2,5,19H,3-4,6-7H2,(H2,18,22);1-5H2,(H2,12,15);1-3,10-11H;1-3H3
• InChIKey: KCRMCUJSOPJHTA-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 345.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1650.05
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane?

The IUPAC name of (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane (CID 159096099) is (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane.

What is the SMILES notation for (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane?

The canonical SMILES for (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane is CC(C)(C)CC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2CC12CC2.CC(C)(C)N=C=O.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CCC1(CC1)C2.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNC1(CC1)C2.NC(=O)c1c(I)nn2c1CCC1(CC1)C2.OB(O)c1ccc(Cl)c(F)c1.

What is the InChIKey of (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane?

The InChIKey is KCRMCUJSOPJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2.C16H15ClFN3O.C15H14ClFN4O.C10H12IN3O.C6H5BClFO2.C5H9NO/c1-20(2,3)9-16(28)26-10-15-17(19(24)29)18(12-4-5-14(23)13(22)8-12)25-27(15)11-21(26)6-7-21;17-10-7-9(1-2-11(10)18)14-13(15(19)22)12-3-4-16(5-6-16)8-21(12)20-14;16-9-5-8(1-2-10(9)17)13-12(14(18)22)11-6-19-15(3-4-15)7-21(11)20-13;11-8-7(9(12)15)6-1-2-10(3-4-10)5-14(6)13-8;8-5-2-1-4(7(10)11)3-6(5)9;1-5(2,3)6-4-7/h4-5,8H,6-7,9-11H2,1-3H3,(H2,24,29);1-2,7H,3-6,8H2,(H2,19,22);1-2,5,19H,3-4,6-7H2,(H2,18,22);1-5H2,(H2,12,15);1-3,10-11H;1-3H3.

What are the key properties of (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane?

(4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane has a molecular weight of 1650.05 g/mol, XLogP of 11.59, 9 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide;2-(3-chloro-4-fluorophenyl)spiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-iodospiro[5,7-dihydro-4H-pyrazolo[1,5-a]pyridine-6,1'-cyclopropane]-3-carboxamide;2-isocyanato-2-methylpropane is sourced from PubChem (CID 159096099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).