1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol

C28H33N3O4 — CID 46026642

About 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol

1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46026642) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
• PubChem CID: 46026642
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
• SMILES: C#CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC1CCCO1
• InChI: InChI=1S/C28H33N3O4/c1-3-16-33-21-23(32)18-31(19-25-15-10-17-34-25)20-26-27(22-11-6-4-7-12-22)29-30(2)28(26)35-24-13-8-5-9-14-24/h1,4-9,11-14,23,25,32H,10,15-21H2,2H3
• InChIKey: SGWULWHXUBOMQZ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 46026642) is 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.

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

The canonical SMILES for 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC1CCCO1.

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

The InChIKey is SGWULWHXUBOMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-3-16-33-21-23(32)18-31(19-25-15-10-17-34-25)20-26-27(22-11-6-4-7-12-22)29-30(2)28(26)35-24-13-8-5-9-14-24/h1,4-9,11-14,23,25,32H,10,15-21H2,2H3.

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

1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 475.59 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46026642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).