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

C27H36FN3O3 — CID 46026455

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

1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46026455) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 46026455
• Molecular Formula: C27H36FN3O3
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.27
• IUPAC Name: 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1)CC(O)COCC(C)C
• InChI: InChI=1S/C27H36FN3O3/c1-5-14-31(16-23(32)19-33-18-20(2)3)17-25-26(21-10-7-6-8-11-21)29-30(4)27(25)34-24-13-9-12-22(28)15-24/h6-13,15,20,23,32H,5,14,16-19H2,1-4H3
• InChIKey: OYPUJZAOAULUDF-UHFFFAOYSA-N
• XLogP: 5.26
• 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	469.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol (CID 46026455) is 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol.

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

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

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

The InChIKey is OYPUJZAOAULUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-5-14-31(16-23(32)19-33-18-20(2)3)17-25-26(21-10-7-6-8-11-21)29-30(4)27(25)34-24-13-9-12-22(28)15-24/h6-13,15,20,23,32H,5,14,16-19H2,1-4H3.

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

1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 469.60 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46026455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).