3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol

C77H109BrF2N16O11 — CID 162078026

About 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol

3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol (PubChem CID 162078026) has the molecular formula C77H109BrF2N16O11 and a molecular weight of 1552.72 g/mol. Its IUPAC name is 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol.

Molecular Properties

• Compound Name: 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol
• PubChem CID: 162078026
• Molecular Formula: C77H109BrF2N16O11
• Molecular Weight: 1552.72 g/mol
• Exact Mass: 1550.76
• IUPAC Name: 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol
• SMILES: CCC(Br)C(C)=O.CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(C)(C)O)cc1C.CCC(C(=O)O)n1nc(C(C)(C)O)cc1C.CCC(C(C)=O)n1nc(C(C)(C)O)cc1C.CCOC(=O)c1cc(C)[nH]n1.Cc1cc(C(C)(C)O)n[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1
• InChI: InChI=1S/C23H28FN5O2.C12H12FN3.C12H20N2O2.C11H18N2O3.C7H10N2O2.C7H12N2O.C5H9BrO/c1-5-18(28-15(2)13-21(26-28)23(3,4)31)22(30)27-12-6-7-19-20(27)14-25-29(19)17-10-8-16(24)9-11-17;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-6-10(9(3)15)14-8(2)7-11(13-14)12(4,5)16;1-5-8(10(14)15)13-7(2)6-9(12-13)11(3,4)16;1-3-11-7(10)6-4-5(2)8-9-6;1-5-4-6(9-8-5)7(2,3)10;1-3-5(6)4(2)7/h8-11,13-14,18,31H,5-7,12H2,1-4H3;3-6,8,14H,1-2,7H2;7,10,16H,6H2,1-5H3;6,8,16H,5H2,1-4H3,(H,14,15);4H,3H2,1-2H3,(H,8,9);4,10H,1-3H3,(H,8,9);5H,3H2,1-2H3
• InChIKey: ZBYRCMHMVNFHDR-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 357.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1552.72
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol?

The IUPAC name of 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol (CID 162078026) is 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol.

What is the SMILES notation for 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol?

The canonical SMILES for 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol is CCC(Br)C(C)=O.CCC(C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1)n1nc(C(C)(C)O)cc1C.CCC(C(=O)O)n1nc(C(C)(C)O)cc1C.CCC(C(C)=O)n1nc(C(C)(C)O)cc1C.CCOC(=O)c1cc(C)[nH]n1.Cc1cc(C(C)(C)O)n[nH]1.Fc1ccc(-n2ncc3c2CCCN3)cc1.

What is the InChIKey of 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol?

The InChIKey is ZBYRCMHMVNFHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2.C12H12FN3.C12H20N2O2.C11H18N2O3.C7H10N2O2.C7H12N2O.C5H9BrO/c1-5-18(28-15(2)13-21(26-28)23(3,4)31)22(30)27-12-6-7-19-20(27)14-25-29(19)17-10-8-16(24)9-11-17;13-9-3-5-10(6-4-9)16-12-2-1-7-14-11(12)8-15-16;1-6-10(9(3)15)14-8(2)7-11(13-14)12(4,5)16;1-5-8(10(14)15)13-7(2)6-9(12-13)11(3,4)16;1-3-11-7(10)6-4-5(2)8-9-6;1-5-4-6(9-8-5)7(2,3)10;1-3-5(6)4(2)7/h8-11,13-14,18,31H,5-7,12H2,1-4H3;3-6,8,14H,1-2,7H2;7,10,16H,6H2,1-5H3;6,8,16H,5H2,1-4H3,(H,14,15);4H,3H2,1-2H3,(H,8,9);4,10H,1-3H3,(H,8,9);5H,3H2,1-2H3.

What are the key properties of 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol?

3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol has a molecular weight of 1552.72 g/mol, XLogP of 13.05, 19 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopentan-2-one;ethyl 5-methyl-1H-pyrazole-3-carboxylate;1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;2-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]butanoic acid;3-[3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]pentan-2-one;2-(5-methyl-1H-pyrazol-3-yl)propan-2-ol is sourced from PubChem (CID 162078026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).