3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

C24H26FN3O2 — CID 46042488

IUPAC3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CCC(=O)N1CCCC1
InChIInChI=1S/C24H26FN3O2/c1-2-22-21(14-15-23(29)27-16-6-7-17-27)24(30-20-8-4-3-5-9-20)28(26-22)19-12-10-18(25)11-13-19/h3-5,8-13H,2,6-7,14-17H2,1H3
InChIKeyCMWYTEDCACZZPU-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.92
Rot. Bonds7

About 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 46042488) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID46042488
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CCC(=O)N1CCCC1
InChIInChI=1S/C24H26FN3O2/c1-2-22-21(14-15-23(29)27-16-6-7-17-27)24(30-20-8-4-3-5-9-20)28(26-22)19-12-10-18(25)11-13-19/h3-5,8-13H,2,6-7,14-17H2,1H3
InChIKeyCMWYTEDCACZZPU-UHFFFAOYSA-N
XLogP4.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 46042488) is 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CCC(=O)N1CCCC1.
What is the InChIKey of 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CMWYTEDCACZZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-2-22-21(14-15-23(29)27-16-6-7-17-27)24(30-20-8-4-3-5-9-20)28(26-22)19-12-10-18(25)11-13-19/h3-5,8-13H,2,6-7,14-17H2,1H3.
What are the key properties of 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one?
3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 407.49 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 46042488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).