(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol

C26H35N3O3 — CID 93230831

About (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol

(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol (PubChem CID 93230831) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
• PubChem CID: 93230831
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
• SMILES: COc1ccc(-n2nc(C(C)C)c(CN(C[C@H](C)O)C(C)C)c2Oc2ccccc2)cc1
• InChI: InChI=1S/C26H35N3O3/c1-18(2)25-24(17-28(19(3)4)16-20(5)30)26(32-23-10-8-7-9-11-23)29(27-25)21-12-14-22(31-6)15-13-21/h7-15,18-20,30H,16-17H2,1-6H3/t20-/m0/s1
• InChIKey: YDOZPSQVGXRCJL-FQEVSTJZSA-N
• XLogP: 5.39
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?

The IUPAC name of (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol (CID 93230831) is (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol.

What is the SMILES notation for (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?

The canonical SMILES for (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol is COc1ccc(-n2nc(C(C)C)c(CN(C[C@H](C)O)C(C)C)c2Oc2ccccc2)cc1.

What is the InChIKey of (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?

The InChIKey is YDOZPSQVGXRCJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-18(2)25-24(17-28(19(3)4)16-20(5)30)26(32-23-10-8-7-9-11-23)29(27-25)21-12-14-22(31-6)15-13-21/h7-15,18-20,30H,16-17H2,1-6H3/t20-/m0/s1.

What are the key properties of (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol?

(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 93230831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).