1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone

C28H35N3O4 — CID 153051537

About 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone

1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone (PubChem CID 153051537) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone
• PubChem CID: 153051537
• Molecular Formula: C28H35N3O4
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.26
• IUPAC Name: 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone
• SMILES: Cc1c(C(=O)Cc2ccc(C3CCOCC3)nc2)cnn1-c1ccc(OCCOC(C)(C)C)cc1
• InChI: InChI=1S/C28H35N3O4/c1-20-25(27(32)17-21-5-10-26(29-18-21)22-11-13-33-14-12-22)19-30-31(20)23-6-8-24(9-7-23)34-15-16-35-28(2,3)4/h5-10,18-19,22H,11-17H2,1-4H3
• InChIKey: VHQSSYANERFKBL-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone?

The IUPAC name of 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone (CID 153051537) is 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone?

The canonical SMILES for 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone is Cc1c(C(=O)Cc2ccc(C3CCOCC3)nc2)cnn1-c1ccc(OCCOC(C)(C)C)cc1.

What is the InChIKey of 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone?

The InChIKey is VHQSSYANERFKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-20-25(27(32)17-21-5-10-26(29-18-21)22-11-13-33-14-12-22)19-30-31(20)23-6-8-24(9-7-23)34-15-16-35-28(2,3)4/h5-10,18-19,22H,11-17H2,1-4H3.

What are the key properties of 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone?

1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone has a molecular weight of 477.61 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]-2-[6-(oxan-4-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 153051537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).