1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid

C33H47N5O4 — CID 143532714

About 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid

1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid (PubChem CID 143532714) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid.

Molecular Properties

• Compound Name: 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid
• PubChem CID: 143532714
• Molecular Formula: C33H47N5O4
• Molecular Weight: 577.77 g/mol
• Exact Mass: 577.36
• IUPAC Name: 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid
• SMILES: CCc1cc(C)n(CC(=O)N2CCC(c3ccnc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)n3)CC2)n1.O=CO
• InChI: InChI=1S/C32H45N5O2.CH2O2/c1-10-24-17-21(2)37(35-24)20-28(38)36-15-12-22(13-16-36)27-11-14-33-30(34-27)23-18-25(31(3,4)5)29(39-9)26(19-23)32(6,7)8;2-1-3/h11,14,17-19,22H,10,12-13,15-16,20H2,1-9H3;1H,(H,2,3)
• InChIKey: MMPJBJJUQFGOMC-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.77
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid?

The IUPAC name of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid (CID 143532714) is 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid.

What is the SMILES notation for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid?

The canonical SMILES for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid is CCc1cc(C)n(CC(=O)N2CCC(c3ccnc(-c4cc(C(C)(C)C)c(OC)c(C(C)(C)C)c4)n3)CC2)n1.O=CO.

What is the InChIKey of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid?

The InChIKey is MMPJBJJUQFGOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O2.CH2O2/c1-10-24-17-21(2)37(35-24)20-28(38)36-15-12-22(13-16-36)27-11-14-33-30(34-27)23-18-25(31(3,4)5)29(39-9)26(19-23)32(6,7)8;2-1-3/h11,14,17-19,22H,10,12-13,15-16,20H2,1-9H3;1H,(H,2,3).

What are the key properties of 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid?

1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid has a molecular weight of 577.77 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(3-ethyl-5-methylpyrazol-1-yl)ethanone;formic acid is sourced from PubChem (CID 143532714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).