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

C26H35N3O2 — CID 46031705

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

3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol (PubChem CID 46031705) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol.

Molecular Properties

• Compound Name: 3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
• PubChem CID: 46031705
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: 3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
• SMILES: CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(O)C(C)C
• InChI: InChI=1S/C26H35N3O2/c1-6-16-28(18-25(30)19(2)3)17-24-21(5)27-29(22-10-8-7-9-11-22)26(24)31-23-14-12-20(4)13-15-23/h7-15,19,25,30H,6,16-18H2,1-5H3
• InChIKey: VYUIBXWFAFLGRD-UHFFFAOYSA-N
• XLogP: 5.51
• 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	421.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol (CID 46031705) is 3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol.

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

The canonical SMILES for 3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol is CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(O)C(C)C.

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

The InChIKey is VYUIBXWFAFLGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-6-16-28(18-25(30)19(2)3)17-24-21(5)27-29(22-10-8-7-9-11-22)26(24)31-23-14-12-20(4)13-15-23/h7-15,19,25,30H,6,16-18H2,1-5H3.

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

3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol has a molecular weight of 421.59 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol is sourced from PubChem (CID 46031705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).