1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol

C26H32ClN3O3 — CID 42843115

About 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol

1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol (PubChem CID 42843115) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol
• PubChem CID: 42843115
• Molecular Formula: C26H32ClN3O3
• Molecular Weight: 470.01 g/mol
• Exact Mass: 469.21
• IUPAC Name: 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol
• SMILES: CCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CCCO1
• InChI: InChI=1S/C26H32ClN3O3/c1-3-21(31)16-29(17-22-12-9-15-32-22)18-23-19(2)28-30(20-10-5-4-6-11-20)26(23)33-25-14-8-7-13-24(25)27/h4-8,10-11,13-14,21-22,31H,3,9,12,15-18H2,1-2H3
• InChIKey: DUGFXQFJQBISDV-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.01
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol?

The IUPAC name of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol (CID 42843115) is 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol.

What is the SMILES notation for 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol?

The canonical SMILES for 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol is CCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1Cl)CC1CCCO1.

What is the InChIKey of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol?

The InChIKey is DUGFXQFJQBISDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-3-21(31)16-29(17-22-12-9-15-32-22)18-23-19(2)28-30(20-10-5-4-6-11-20)26(23)33-25-14-8-7-13-24(25)27/h4-8,10-11,13-14,21-22,31H,3,9,12,15-18H2,1-2H3.

What are the key properties of 1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol?

1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol has a molecular weight of 470.01 g/mol, XLogP of 5.38, 10 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-(oxolan-2-ylmethyl)amino]butan-2-ol is sourced from PubChem (CID 42843115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).