(3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

C₇₇H₈₀BCl₄IN₁₆O₇ — CID 157460304

About (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

(3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 157460304) has the molecular formula C₇₇H₈₀BCl₄IN₁₆O₇ and a molecular weight of 1621.12 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• PubChem CID: 157460304
• Molecular Formula: C₇₇H₈₀BCl₄IN₁₆O₇
• Molecular Weight: 1621.12 g/mol
• Exact Mass: 1618.43
• IUPAC Name: (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
• SMILES: Cc1ccc(-c2nn3c(c2C(N)=O)CCCC3)cc1Cl.Cc1ccc(-c2nn3c(c2C(N)=O)CNCC3)cc1Cl.Cc1ccc(B(O)O)cc1Cl.Cc1ccc(C#N)c(C)c1.NC(=O)c1c(I)nn2c1CCCC2.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4ccc(C)c(Cl)c4)c(C(N)=O)c3C2)cc1C
• InChI: InChI=1S/C24H22ClN5O2.C15H16ClN3O.C14H15ClN4O.C9H9N.C8H10IN3O.C7H8BClO2/c1-14-4-6-17(12-18(14)25)23-22(24(26)32)20-13-29(8-9-30(20)28-23)21(31)11-16-5-7-19(27-3)15(2)10-16;1-9-5-6-10(8-11(9)16)14-13(15(17)20)12-4-2-3-7-19(12)18-14;1-8-2-3-9(6-10(8)15)13-12(14(16)20)11-7-17-4-5-19(11)18-13;1-7-3-4-9(6-10)8(2)5-7;9-7-6(8(10)13)5-3-1-2-4-12(5)11-7;1-5-2-3-6(8(10)11)4-7(5)9/h4-7,10,12H,8-9,11,13H2,1-2H3,(H2,26,32);5-6,8H,2-4,7H2,1H3,(H2,17,20);2-3,6,17H,4-5,7H2,1H3,(H2,16,20);3-5H,1-2H3;1-4H2,(H2,10,13);2-4,10-11H,1H3
• InChIKey: BTVNNWRFYALIKB-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 344.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1621.12
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?

The IUPAC name of (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 157460304) is (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

What is the SMILES notation for (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?

The canonical SMILES for (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is Cc1ccc(-c2nn3c(c2C(N)=O)CCCC3)cc1Cl.Cc1ccc(-c2nn3c(c2C(N)=O)CNCC3)cc1Cl.Cc1ccc(B(O)O)cc1Cl.Cc1ccc(C#N)c(C)c1.NC(=O)c1c(I)nn2c1CCCC2.[C-]#[N+]c1ccc(CC(=O)N2CCn3nc(-c4ccc(C)c(Cl)c4)c(C(N)=O)c3C2)cc1C.

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

The InChIKey is BTVNNWRFYALIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2.C15H16ClN3O.C14H15ClN4O.C9H9N.C8H10IN3O.C7H8BClO2/c1-14-4-6-17(12-18(14)25)23-22(24(26)32)20-13-29(8-9-30(20)28-23)21(31)11-16-5-7-19(27-3)15(2)10-16;1-9-5-6-10(8-11(9)16)14-13(15(17)20)12-4-2-3-7-19(12)18-14;1-8-2-3-9(6-10(8)15)13-12(14(16)20)11-7-17-4-5-19(11)18-13;1-7-3-4-9(6-10)8(2)5-7;9-7-6(8(10)13)5-3-1-2-4-12(5)11-7;1-5-2-3-6(8(10)11)4-7(5)9/h4-7,10,12H,8-9,11,13H2,1-2H3,(H2,26,32);5-6,8H,2-4,7H2,1H3,(H2,17,20);2-3,6,17H,4-5,7H2,1H3,(H2,16,20);3-5H,1-2H3;1-4H2,(H2,10,13);2-4,10-11H,1H3.

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

(3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 1621.12 g/mol, XLogP of 12.14, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-methylphenyl)boronic acid;2-(3-chloro-4-methylphenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxamide;2-(3-chloro-4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide;2,4-dimethylbenzonitrile;2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 157460304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157460304 — identifiers, structure, computed properties (public domain)

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