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

C63H57BCl4F4IN15O7 — CID 161020954

About (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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;2-iodo-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]-6,7-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;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 161020954) has the molecular formula C63H57BCl4F4IN15O7 and a molecular weight of 1491.77 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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;2-iodo-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]-6,7-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;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• PubChem CID: 161020954
• Molecular Formula: C63H57BCl4F4IN15O7
• Molecular Weight: 1491.77 g/mol
• Exact Mass: 1489.24
• IUPAC Name: (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• SMILES: 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.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1
• InChI: InChI=1S/C22H17ClFN5O2.C14H13ClFN3O.C13H12ClFN4O.C8H10IN3O.C6H5BClFO2/c1-26-15-5-2-13(3-6-15)10-19(30)28-8-9-29-18(12-28)20(22(25)31)21(27-29)14-4-7-17(24)16(23)11-14;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/h2-7,11H,8-10,12H2,(H2,25,31);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
• InChIKey: TYJAWUIJCKNJBK-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 320.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1491.77
LogP ≤ 5	8.98
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]-6,7-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;2-iodo-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]-6,7-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;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 161020954) is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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;2-iodo-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]-6,7-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;2-iodo-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]-6,7-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;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is 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.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)cc1.

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

The InChIKey is TYJAWUIJCKNJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O2.C14H13ClFN3O.C13H12ClFN4O.C8H10IN3O.C6H5BClFO2/c1-26-15-5-2-13(3-6-15)10-19(30)28-8-9-29-18(12-28)20(22(25)31)21(27-29)14-4-7-17(24)16(23)11-14;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/h2-7,11H,8-10,12H2,(H2,25,31);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.

What are the key properties of (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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;2-iodo-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]-6,7-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;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 1491.77 g/mol, XLogP of 8.98, 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]-6,7-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;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 161020954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).