2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol

C26H33N3O2 — CID 42843282

About 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol

2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol (PubChem CID 42843282) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol.

Molecular Properties

• Compound Name: 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol
• PubChem CID: 42843282
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol
• SMILES: C=CC(C)(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1
• InChI: InChI=1S/C26H33N3O2/c1-6-16-29(19-26(4,30)7-2)18-23-24(21-13-9-8-10-14-21)27-28(5)25(23)31-22-15-11-12-20(3)17-22/h7-15,17,30H,2,6,16,18-19H2,1,3-5H3
• InChIKey: BQGJWIASAYIDMU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol?

The IUPAC name of 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol (CID 42843282) is 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol.

What is the SMILES notation for 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol?

The canonical SMILES for 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol is C=CC(C)(O)CN(CCC)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(C)c1.

What is the InChIKey of 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol?

The InChIKey is BQGJWIASAYIDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-6-16-29(19-26(4,30)7-2)18-23-24(21-13-9-8-10-14-21)27-28(5)25(23)31-22-15-11-12-20(3)17-22/h7-15,17,30H,2,6,16,18-19H2,1,3-5H3.

What are the key properties of 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol?

2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol has a molecular weight of 419.57 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propylamino]but-3-en-2-ol is sourced from PubChem (CID 42843282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).