(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol

C26H33N3O3 — CID 93220087

About (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol

(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93220087) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
• PubChem CID: 93220087
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
• SMILES: C=CCOC[C@H](O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1
• InChI: InChI=1S/C26H33N3O3/c1-4-16-28(18-23(30)20-31-17-5-2)19-25-21(3)27-29(22-12-8-6-9-13-22)26(25)32-24-14-10-7-11-15-24/h5-15,23,30H,2,4,16-20H2,1,3H3/t23-/m1/s1
• InChIKey: XTRRDLDKKKWJIB-HSZRJFAPSA-N
• XLogP: 4.75
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol?

The IUPAC name of (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol (CID 93220087) is (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol.

What is the SMILES notation for (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol?

The canonical SMILES for (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN(CCC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1.

What is the InChIKey of (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol?

The InChIKey is XTRRDLDKKKWJIB-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-16-28(18-23(30)20-31-17-5-2)19-25-21(3)27-29(22-12-8-6-9-13-22)26(25)32-24-14-10-7-11-15-24/h5-15,23,30H,2,4,16-20H2,1,3H3/t23-/m1/s1.

What are the key properties of (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol?

(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 435.57 g/mol, XLogP of 4.75, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93220087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).