3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide

C22H22F3N3O3 — CID 46042641

IUPAC3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1F
InChIInChI=1S/C22H22F3N3O3/c1-14-18(8-10-21(29)26-11-12-30-2)22(31-20-9-5-16(24)13-19(20)25)28(27-14)17-6-3-15(23)4-7-17/h3-7,9,13H,8,10-12H2,1-2H3,(H,26,29)
InChIKeyAEFKNODEMTWIJU-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.09
Rot. Bonds9

About 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide

3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide (PubChem CID 46042641) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide
PubChem CID46042641
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1F
InChIInChI=1S/C22H22F3N3O3/c1-14-18(8-10-21(29)26-11-12-30-2)22(31-20-9-5-16(24)13-19(20)25)28(27-14)17-6-3-15(23)4-7-17/h3-7,9,13H,8,10-12H2,1-2H3,(H,26,29)
InChIKeyAEFKNODEMTWIJU-UHFFFAOYSA-N
XLogP4.09
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide (CID 46042641) is 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1F.
What is the InChIKey of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide?
The InChIKey is AEFKNODEMTWIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-14-18(8-10-21(29)26-11-12-30-2)22(31-20-9-5-16(24)13-19(20)25)28(27-14)17-6-3-15(23)4-7-17/h3-7,9,13H,8,10-12H2,1-2H3,(H,26,29).
What are the key properties of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide?
3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide has a molecular weight of 433.43 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 46042641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).