5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C34H30BCl3N8O2 — CID 158665434

About 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 158665434) has the molecular formula C34H30BCl3N8O2 and a molecular weight of 699.84 g/mol. Its IUPAC name is 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 158665434
• Molecular Formula: C34H30BCl3N8O2
• Molecular Weight: 699.84 g/mol
• Exact Mass: 698.17
• IUPAC Name: 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.[C-]#[N+]c1cc2c(Cl)cccc2nc1-c1cnn(C)c1.[C-]#[N+]c1cc2c(Cl)cccc2nc1Cl
• InChI: InChI=1S/C14H9ClN4.C10H17BN2O2.C10H4Cl2N2/c1-16-13-6-10-11(15)4-3-5-12(10)18-14(13)9-7-17-19(2)8-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-9-5-6-7(11)3-2-4-8(6)14-10(9)12/h3-8H,2H3;6-7H,1-5H3;2-5H
• InChIKey: IDHFCIZDYTVVNP-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 88.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.84
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 158665434) is 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.[C-]#[N+]c1cc2c(Cl)cccc2nc1-c1cnn(C)c1.[C-]#[N+]c1cc2c(Cl)cccc2nc1Cl.

What is the InChIKey of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is IDHFCIZDYTVVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4.C10H17BN2O2.C10H4Cl2N2/c1-16-13-6-10-11(15)4-3-5-12(10)18-14(13)9-7-17-19(2)8-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-9-5-6-7(11)3-2-4-8(6)14-10(9)12/h3-8H,2H3;6-7H,1-5H3;2-5H.

What are the key properties of 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 699.84 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-isocyano-2-(1-methylpyrazol-4-yl)quinoline;2,5-dichloro-3-isocyanoquinoline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 158665434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).