(3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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

C67H53BCl4F16IN15O7 — CID 159277865

About (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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-[2-(4-isocyanophenyl)acetyl]-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 159277865) has the molecular formula C67H53BCl4F16IN15O7 and a molecular weight of 1763.75 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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-[2-(4-isocyanophenyl)acetyl]-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: 159277865
• Molecular Formula: C67H53BCl4F16IN15O7
• Molecular Weight: 1763.75 g/mol
• Exact Mass: 1761.19
• IUPAC Name: (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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: 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.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2C(F)(F)F)cc1
• InChI: InChI=1S/C23H16ClF4N5O2.C15H12ClF4N3O.C14H11ClF4N4O.C9H9F3IN3O.C6H5BClFO2/c1-30-14-5-2-12(3-6-14)8-19(34)32-10-17-20(22(29)35)21(13-4-7-16(25)15(24)9-13)31-33(17)11-18(32)23(26,27)28;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/h2-7,9,18H,8,10-11H2,(H2,29,35);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: KYNQRMKUFXKZEX-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 320.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1763.75
LogP ≤ 5	12.42
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-(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-[2-(4-isocyanophenyl)acetyl]-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 159277865) is (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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-[2-(4-isocyanophenyl)acetyl]-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-[2-(4-isocyanophenyl)acetyl]-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 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.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC2C(F)(F)F)cc1.

What is the InChIKey of (3-chloro-4-fluorophenyl)boronic acid;2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyanophenyl)acetyl]-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 KYNQRMKUFXKZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N5O2.C15H12ClF4N3O.C14H11ClF4N4O.C9H9F3IN3O.C6H5BClFO2/c1-30-14-5-2-12(3-6-14)8-19(34)32-10-17-20(22(29)35)21(13-4-7-16(25)15(24)9-13)31-33(17)11-18(32)23(26,27)28;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/h2-7,9,18H,8,10-11H2,(H2,29,35);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-[2-(4-isocyanophenyl)acetyl]-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-[2-(4-isocyanophenyl)acetyl]-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 1763.75 g/mol, XLogP of 12.42, 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-(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 159277865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).