1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one

C45H52Cl2N8O4 — CID 162164698

About 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one

1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one (PubChem CID 162164698) has the molecular formula C45H52Cl2N8O4 and a molecular weight of 839.87 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one.

Molecular Properties

• Compound Name: 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one
• PubChem CID: 162164698
• Molecular Formula: C45H52Cl2N8O4
• Molecular Weight: 839.87 g/mol
• Exact Mass: 838.35
• IUPAC Name: 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one
• SMILES: COCCNc1ccc(C(C)C(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cn1.Cc1cc(CCC(=O)C(C)c2ccc(NCCO)nc2)n(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C23H27ClN4O2.C22H25ClN4O2/c1-16-13-21(28(27-16)20-6-4-5-19(24)14-20)8-9-22(29)17(2)18-7-10-23(26-15-18)25-11-12-30-3;1-15-12-20(27(26-15)19-5-3-4-18(23)13-19)7-8-21(29)16(2)17-6-9-22(25-14-17)24-10-11-28/h4-7,10,13-15,17H,8-9,11-12H2,1-3H3,(H,25,26);3-6,9,12-14,16,28H,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: ZMYSNAMCODEQME-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 149.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.87
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one?

The IUPAC name of 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one (CID 162164698) is 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one.

What is the SMILES notation for 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one?

The canonical SMILES for 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one is COCCNc1ccc(C(C)C(=O)CCc2cc(C)nn2-c2cccc(Cl)c2)cn1.Cc1cc(CCC(=O)C(C)c2ccc(NCCO)nc2)n(-c2cccc(Cl)c2)n1.

What is the InChIKey of 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one?

The InChIKey is ZMYSNAMCODEQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2.C22H25ClN4O2/c1-16-13-21(28(27-16)20-6-4-5-19(24)14-20)8-9-22(29)17(2)18-7-10-23(26-15-18)25-11-12-30-3;1-15-12-20(27(26-15)19-5-3-4-18(23)13-19)7-8-21(29)16(2)17-6-9-22(25-14-17)24-10-11-28/h4-7,10,13-15,17H,8-9,11-12H2,1-3H3,(H,25,26);3-6,9,12-14,16,28H,7-8,10-11H2,1-2H3,(H,24,25).

What are the key properties of 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one?

1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one has a molecular weight of 839.87 g/mol, XLogP of 8.53, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-hydroxyethylamino)-3-pyridinyl]pentan-3-one;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]pentan-3-one is sourced from PubChem (CID 162164698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).