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

C64H58BCl4F16IN14O7 — CID 159565540

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

(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 159565540) has the molecular formula C64H58BCl4F16IN14O7 and a molecular weight of 1718.75 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-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-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• PubChem CID: 159565540
• Molecular Formula: C64H58BCl4F16IN14O7
• Molecular Weight: 1718.75 g/mol
• Exact Mass: 1716.22
• IUPAC Name: (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• SMILES: CC(C)(C)CC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2CC1C(F)(F)F.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CCC(C(F)(F)F)C2.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNC(C(F)(F)F)C2.NC(=O)c1c(I)nn2c1CCC(C(F)(F)F)C2.OB(O)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C20H21ClF4N4O2.C15H12ClF4N3O.C14H11ClF4N4O.C9H9F3IN3O.C6H5BClFO2/c1-19(2,3)7-15(30)28-8-13-16(18(26)31)17(10-4-5-12(22)11(21)6-10)27-29(13)9-14(28)20(23,24)25;16-9-5-7(1-3-10(9)17)13-12(14(21)24)11-4-2-8(15(18,19)20)6-23(11)22-13;15-7-3-6(1-2-8(7)16)12-11(13(20)24)9-4-21-10(14(17,18)19)5-23(9)22-12;10-9(11,12)4-1-2-5-6(8(14)17)7(13)15-16(5)3-4;8-5-3-4(7(10)11)1-2-6(5)9/h4-6,14H,7-9H2,1-3H3,(H2,26,31);1,3,5,8H,2,4,6H2,(H2,21,24);1-3,10,21H,4-5H2,(H2,20,24);4H,1-3H2,(H2,14,17);1-3,10-11H
• InChIKey: MHDNVEUZYFDWNC-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 316.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1718.75
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-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-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 159565540) is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-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-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-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-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is CC(C)(C)CC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2CC1C(F)(F)F.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CCC(C(F)(F)F)C2.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNC(C(F)(F)F)C2.NC(=O)c1c(I)nn2c1CCC(C(F)(F)F)C2.OB(O)c1ccc(F)c(Cl)c1.

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

The InChIKey is MHDNVEUZYFDWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF4N4O2.C15H12ClF4N3O.C14H11ClF4N4O.C9H9F3IN3O.C6H5BClFO2/c1-19(2,3)7-15(30)28-8-13-16(18(26)31)17(10-4-5-12(22)11(21)6-10)27-29(13)9-14(28)20(23,24)25;16-9-5-7(1-3-10(9)17)13-12(14(21)24)11-4-2-8(15(18,19)20)6-23(11)22-13;15-7-3-6(1-2-8(7)16)12-11(13(20)24)9-4-21-10(14(17,18)19)5-23(9)22-12;10-9(11,12)4-1-2-5-6(8(14)17)7(13)15-16(5)3-4;8-5-3-4(7(10)11)1-2-6(5)9/h4-6,14H,7-9H2,1-3H3,(H2,26,31);1,3,5,8H,2,4,6H2,(H2,21,24);1-3,10,21H,4-5H2,(H2,20,24);4H,1-3H2,(H2,14,17);1-3,10-11H.

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

(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 1718.75 g/mol, XLogP of 12.06, 9 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-(3,3-dimethylbutanoyl)-6-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-fluorophenyl)-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2-iodo-6-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 159565540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).