2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone

C86H83ClN12O9 — CID 158804024

About 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone

2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone (PubChem CID 158804024) has the molecular formula C86H83ClN12O9 and a molecular weight of 1464.14 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone.

Molecular Properties

• Compound Name: 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone
• PubChem CID: 158804024
• Molecular Formula: C86H83ClN12O9
• Molecular Weight: 1464.14 g/mol
• Exact Mass: 1462.61
• IUPAC Name: 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone
• SMILES: CC(C)c1ccc(OCC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cc1.CC(Oc1cccc(Cl)c1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(C1COc2ccccc2O1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(C1Cc2ccccc2O1)N1CCc2[nH]nc(-c3ccccc3)c2C1
• InChI: InChI=1S/C23H25N3O2.C21H20ClN3O2.C21H19N3O3.C21H19N3O2/c1-16(2)17-8-10-19(11-9-17)28-15-22(27)26-13-12-21-20(14-26)23(25-24-21)18-6-4-3-5-7-18;1-14(27-17-9-5-8-16(22)12-17)21(26)25-11-10-19-18(13-25)20(24-23-19)15-6-3-2-4-7-15;25-21(19-13-26-17-8-4-5-9-18(17)27-19)24-11-10-16-15(12-24)20(23-22-16)14-6-2-1-3-7-14;25-21(19-12-15-8-4-5-9-18(15)26-19)24-11-10-17-16(13-24)20(23-22-17)14-6-2-1-3-7-14/h3-11,16H,12-15H2,1-2H3,(H,24,25);2-9,12,14H,10-11,13H2,1H3,(H,23,24);1-9,19H,10-13H2,(H,22,23);1-9,19H,10-13H2,(H,22,23)
• InChIKey: ITVOYUGQAIEUTB-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 242.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.14
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone?

The IUPAC name of 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone (CID 158804024) is 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone.

What is the SMILES notation for 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone?

The canonical SMILES for 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone is CC(C)c1ccc(OCC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cc1.CC(Oc1cccc(Cl)c1)C(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(C1COc2ccccc2O1)N1CCc2[nH]nc(-c3ccccc3)c2C1.O=C(C1Cc2ccccc2O1)N1CCc2[nH]nc(-c3ccccc3)c2C1.

What is the InChIKey of 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone?

The InChIKey is ITVOYUGQAIEUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C21H20ClN3O2.C21H19N3O3.C21H19N3O2/c1-16(2)17-8-10-19(11-9-17)28-15-22(27)26-13-12-21-20(14-26)23(25-24-21)18-6-4-3-5-7-18;1-14(27-17-9-5-8-16(22)12-17)21(26)25-11-10-19-18(13-25)20(24-23-19)15-6-3-2-4-7-15;25-21(19-13-26-17-8-4-5-9-18(17)27-19)24-11-10-16-15(12-24)20(23-22-16)14-6-2-1-3-7-14;25-21(19-12-15-8-4-5-9-18(15)26-19)24-11-10-17-16(13-24)20(23-22-17)14-6-2-1-3-7-14/h3-11,16H,12-15H2,1-2H3,(H,24,25);2-9,12,14H,10-11,13H2,1H3,(H,23,24);1-9,19H,10-13H2,(H,22,23);1-9,19H,10-13H2,(H,22,23).

What are the key properties of 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone?

2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone has a molecular weight of 1464.14 g/mol, XLogP of 14.01, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenoxy)-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one;2,3-dihydro-1,4-benzodioxin-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;2,3-dihydro-1-benzofuran-2-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone;1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-(4-propan-2-ylphenoxy)ethanone is sourced from PubChem (CID 158804024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).