2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate

C51H58Cl4F2N10O6 — CID 159380234

About 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 159380234) has the molecular formula C51H58Cl4F2N10O6 and a molecular weight of 1086.90 g/mol. Its IUPAC name is 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate
• PubChem CID: 159380234
• Molecular Formula: C51H58Cl4F2N10O6
• Molecular Weight: 1086.90 g/mol
• Exact Mass: 1084.33
• IUPAC Name: 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1n[nH]c(C)c1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl.Cc1c(Cl)c(C(C)(C)O)nn1CC(=O)N1CCCc2c1ccn2-c1ccc(F)cc1.O=C(CCl)N1CCCc2c1ccn2-c1ccc(F)cc1
• InChI: InChI=1S/C22H24ClFN4O2.C15H14ClFN2O.C7H9ClN2O2.C7H11ClN2O/c1-14-20(23)21(22(2,3)30)25-28(14)13-19(29)27-11-4-5-17-18(27)10-12-26(17)16-8-6-15(24)7-9-16;16-10-15(20)19-8-1-2-13-14(19)7-9-18(13)12-5-3-11(17)4-6-12;1-3-12-7(11)6-5(8)4(2)9-10-6;1-4-5(8)6(10-9-4)7(2,3)11/h6-10,12,30H,4-5,11,13H2,1-3H3;3-7,9H,1-2,8,10H2;3H2,1-2H3,(H,9,10);11H,1-3H3,(H,9,10)
• InChIKey: LKUWLUODPAEZJG-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 192.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.90
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate?

The IUPAC name of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate (CID 159380234) is 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate.

What is the SMILES notation for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate?

The canonical SMILES for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(C)c1Cl.Cc1[nH]nc(C(C)(C)O)c1Cl.Cc1c(Cl)c(C(C)(C)O)nn1CC(=O)N1CCCc2c1ccn2-c1ccc(F)cc1.O=C(CCl)N1CCCc2c1ccn2-c1ccc(F)cc1.

What is the InChIKey of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate?

The InChIKey is LKUWLUODPAEZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O2.C15H14ClFN2O.C7H9ClN2O2.C7H11ClN2O/c1-14-20(23)21(22(2,3)30)25-28(14)13-19(29)27-11-4-5-17-18(27)10-12-26(17)16-8-6-15(24)7-9-16;16-10-15(20)19-8-1-2-13-14(19)7-9-18(13)12-5-3-11(17)4-6-12;1-3-12-7(11)6-5(8)4(2)9-10-6;1-4-5(8)6(10-9-4)7(2,3)11/h6-10,12,30H,4-5,11,13H2,1-3H3;3-7,9H,1-2,8,10H2;3H2,1-2H3,(H,9,10);11H,1-3H3,(H,9,10).

What are the key properties of 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate?

2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 1086.90 g/mol, XLogP of 10.26, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,2-b]pyridin-4-yl]ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)propan-2-ol;ethyl 4-chloro-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 159380234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).