[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C28H33N3O2 — CID 3919713

About [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 3919713) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

• Compound Name: [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• PubChem CID: 3919713
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
• SMILES: COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)n(-c3cccc(C)c3)n2)cc1
• InChI: InChI=1S/C28H33N3O2/c1-19-7-6-8-21(13-19)31-25(14-24(29-31)20-9-11-23(33-5)12-10-20)26(32)30-18-28(4)16-22(30)15-27(2,3)17-28/h6-14,22H,15-18H2,1-5H3
• InChIKey: ZTRZUCKKFZIRPA-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The IUPAC name of [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 3919713) is [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

What is the SMILES notation for [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The canonical SMILES for [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is COc1ccc(-c2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)n(-c3cccc(C)c3)n2)cc1.

What is the InChIKey of [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

The InChIKey is ZTRZUCKKFZIRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-19-7-6-8-21(13-19)31-25(14-24(29-31)20-9-11-23(33-5)12-10-20)26(32)30-18-28(4)16-22(30)15-27(2,3)17-28/h6-14,22H,15-18H2,1-5H3.

What are the key properties of [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?

[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 443.59 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 3919713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).