3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide

C25H28FN3O3 — CID 46042487

IUPAC3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CCC(=O)NCC1CCCO1
InChIInChI=1S/C25H28FN3O3/c1-2-23-22(14-15-24(30)27-17-21-9-6-16-31-21)25(32-20-7-4-3-5-8-20)29(28-23)19-12-10-18(26)11-13-19/h3-5,7-8,10-13,21H,2,6,9,14-17H2,1H3,(H,27,30)
InChIKeySOHCSTXYWLAFKN-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.59
Rot. Bonds9

About 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide

3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 46042487) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID46042487
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CCC(=O)NCC1CCCO1
InChIInChI=1S/C25H28FN3O3/c1-2-23-22(14-15-24(30)27-17-21-9-6-16-31-21)25(32-20-7-4-3-5-8-20)29(28-23)19-12-10-18(26)11-13-19/h3-5,7-8,10-13,21H,2,6,9,14-17H2,1H3,(H,27,30)
InChIKeySOHCSTXYWLAFKN-UHFFFAOYSA-N
XLogP4.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 46042487) is 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide is CCc1nn(-c2ccc(F)cc2)c(Oc2ccccc2)c1CCC(=O)NCC1CCCO1.
What is the InChIKey of 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is SOHCSTXYWLAFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-2-23-22(14-15-24(30)27-17-21-9-6-16-31-21)25(32-20-7-4-3-5-8-20)29(28-23)19-12-10-18(26)11-13-19/h3-5,7-8,10-13,21H,2,6,9,14-17H2,1H3,(H,27,30).
What are the key properties of 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 437.52 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-1-(4-fluorophenyl)-5-phenoxypyrazol-4-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 46042487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).