1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol

C25H30ClN3O3 — CID 42843272

About 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol

1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol (PubChem CID 42843272) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol
• PubChem CID: 42843272
• Molecular Formula: C25H30ClN3O3
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.20
• IUPAC Name: 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol
• SMILES: C=CC(C)(O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl
• InChI: InChI=1S/C25H30ClN3O3/c1-5-25(3,30)18-28(15-16-31-4)17-21-19(2)27-29(20-11-7-6-8-12-20)24(21)32-23-14-10-9-13-22(23)26/h5-14,30H,1,15-18H2,2-4H3
• InChIKey: KDHYAIHVLAPHSU-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	5.01
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-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol?

The IUPAC name of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol (CID 42843272) is 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol.

What is the SMILES notation for 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol?

The canonical SMILES for 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol is C=CC(C)(O)CN(CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl.

What is the InChIKey of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol?

The InChIKey is KDHYAIHVLAPHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-5-25(3,30)18-28(15-16-31-4)17-21-19(2)27-29(20-11-7-6-8-12-20)24(21)32-23-14-10-9-13-22(23)26/h5-14,30H,1,15-18H2,2-4H3.

What are the key properties of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol?

1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol has a molecular weight of 455.99 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-2-methylbut-3-en-2-ol is sourced from PubChem (CID 42843272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).