1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol

C27H36FN3O3 — CID 42844296

About 1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol

1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (PubChem CID 42844296) has the molecular formula C27H36FN3O3 and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 42844296
• Molecular Formula: C27H36FN3O3
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.27
• IUPAC Name: 1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
• SMILES: CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(CC(O)COC(C)C)C(C)C
• InChI: InChI=1S/C27H36FN3O3/c1-6-25-23(17-30(19(2)3)16-22(32)18-33-20(4)5)27(34-26-15-11-10-14-24(26)28)31(29-25)21-12-8-7-9-13-21/h7-15,19-20,22,32H,6,16-18H2,1-5H3
• InChIKey: YQYGVYFHLTUZGI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol (CID 42844296) is 1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol.

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

The canonical SMILES for 1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(CC(O)COC(C)C)C(C)C.

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

The InChIKey is YQYGVYFHLTUZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O3/c1-6-25-23(17-30(19(2)3)16-22(32)18-33-20(4)5)27(34-26-15-11-10-14-24(26)28)31(29-25)21-12-8-7-9-13-21/h7-15,19-20,22,32H,6,16-18H2,1-5H3.

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

1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol has a molecular weight of 469.60 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 42844296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).