8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

C42H40BClN12O2 — CID 159293110

About 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 159293110) has the molecular formula C42H40BClN12O2 and a molecular weight of 791.13 g/mol. Its IUPAC name is 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

• Compound Name: 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
• PubChem CID: 159293110
• Molecular Formula: C42H40BClN12O2
• Molecular Weight: 791.13 g/mol
• Exact Mass: 790.32
• IUPAC Name: 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
• SMILES: CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Clc1ccc2c(n1)-c1[nH]ncc1CC2.c1cncc(-n2cc(-c3ccc4c(n3)-c3[nH]ncc3CC4)cn2)c1
• InChI: InChI=1S/C18H14N6.C14H18BN3O2.C10H8ClN3/c1-2-15(10-19-7-1)24-11-14(9-21-24)16-6-5-12-3-4-13-8-20-23-18(13)17(12)22-16;1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;11-8-4-3-6-1-2-7-5-12-14-10(7)9(6)13-8/h1-2,5-11H,3-4H2,(H,20,23);5-10H,1-4H3;3-5H,1-2H2,(H,12,14)
• InChIKey: LAJKJOHRZPYOBF-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 163.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.13
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

The IUPAC name of 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 159293110) is 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

What is the SMILES notation for 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

The canonical SMILES for 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Clc1ccc2c(n1)-c1[nH]ncc1CC2.c1cncc(-n2cc(-c3ccc4c(n3)-c3[nH]ncc3CC4)cn2)c1.

What is the InChIKey of 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

The InChIKey is LAJKJOHRZPYOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6.C14H18BN3O2.C10H8ClN3/c1-2-15(10-19-7-1)24-11-14(9-21-24)16-6-5-12-3-4-13-8-20-23-18(13)17(12)22-16;1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;11-8-4-3-6-1-2-7-5-12-14-10(7)9(6)13-8/h1-2,5-11H,3-4H2,(H,20,23);5-10H,1-4H3;3-5H,1-2H2,(H,12,14).

What are the key properties of 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 791.13 g/mol, XLogP of 6.61, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;8-(1-pyridin-3-ylpyrazol-4-yl)-4,5-dihydro-1H-pyrazolo[4,5-h]quinoline;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 159293110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).