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

C28H32FN3O4 — CID 46030293

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

1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46030293) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
• PubChem CID: 46030293
• Molecular Formula: C28H32FN3O4
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.24
• IUPAC Name: 1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
• SMILES: C#CCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CCCO1
• InChI: InChI=1S/C28H32FN3O4/c1-3-15-34-20-24(33)17-31(18-26-10-7-16-35-26)19-27-21(2)30-32(23-8-5-4-6-9-23)28(27)36-25-13-11-22(29)12-14-25/h1,4-6,8-9,11-14,24,26,33H,7,10,15-20H2,2H3
• InChIKey: GVMFAQZACUDFHN-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	4.10
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-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol?

The IUPAC name of 1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 46030293) is 1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol.

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

The canonical SMILES for 1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)CC1CCCO1.

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

The InChIKey is GVMFAQZACUDFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-3-15-34-20-24(33)17-31(18-26-10-7-16-35-26)19-27-21(2)30-32(23-8-5-4-6-9-23)28(27)36-25-13-11-22(29)12-14-25/h1,4-6,8-9,11-14,24,26,33H,7,10,15-20H2,2H3.

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

1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 493.58 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46030293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).