1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol

C28H37N3O3 — CID 42845321

About 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol

1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol (PubChem CID 42845321) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol.

Molecular Properties

• Compound Name: 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol
• PubChem CID: 42845321
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol
• SMILES: C=CC(C)(O)CN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C
• InChI: InChI=1S/C28H37N3O3/c1-8-28(6,32)19-30(21(4)5)18-25-26(20(2)3)29-31(22-14-16-23(33-7)17-15-22)27(25)34-24-12-10-9-11-13-24/h8-17,20-21,32H,1,18-19H2,2-7H3
• InChIKey: VIJMGYYWVGLJMM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol?

The IUPAC name of 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol (CID 42845321) is 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol.

What is the SMILES notation for 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol?

The canonical SMILES for 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol is C=CC(C)(O)CN(Cc1c(C(C)C)nn(-c2ccc(OC)cc2)c1Oc1ccccc1)C(C)C.

What is the InChIKey of 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol?

The InChIKey is VIJMGYYWVGLJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-8-28(6,32)19-30(21(4)5)18-25-26(20(2)3)29-31(22-14-16-23(33-7)17-15-22)27(25)34-24-12-10-9-11-13-24/h8-17,20-21,32H,1,18-19H2,2-7H3.

What are the key properties of 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol?

1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol has a molecular weight of 463.62 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 42845321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).