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

C28H39N3O3 — CID 42843180

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

1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 42843180) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 42843180
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(O)COCC(C)C
• InChI: InChI=1S/C28H39N3O3/c1-6-15-30(17-25(32)20-33-19-21(2)3)18-27-23(5)29-31(24-12-8-7-9-13-24)28(27)34-26-14-10-11-22(4)16-26/h7-14,16,21,25,32H,6,15,17-20H2,1-5H3
• InChIKey: WCEXCQHENKWKQS-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol (CID 42843180) is 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol.

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

The canonical SMILES for 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol is CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)CC(O)COCC(C)C.

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

The InChIKey is WCEXCQHENKWKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-6-15-30(17-25(32)20-33-19-21(2)3)18-27-23(5)29-31(24-12-8-7-9-13-24)28(27)34-26-14-10-11-22(4)16-26/h7-14,16,21,25,32H,6,15,17-20H2,1-5H3.

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

1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 465.64 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 42843180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).