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

C22H20F3N3O2 — CID 46042655

IUPAC3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1F
InChIInChI=1S/C22H20F3N3O2/c1-3-12-26-21(29)11-9-18-14(2)27-28(17-7-4-15(23)5-8-17)22(18)30-20-10-6-16(24)13-19(20)25/h3-8,10,13H,1,9,11-12H2,2H3,(H,26,29)
InChIKeyQXODXFGUMGYPMJ-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.63
Rot. Bonds8

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

3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide (PubChem CID 46042655) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide
PubChem CID46042655
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1F
InChIInChI=1S/C22H20F3N3O2/c1-3-12-26-21(29)11-9-18-14(2)27-28(17-7-4-15(23)5-8-17)22(18)30-20-10-6-16(24)13-19(20)25/h3-8,10,13H,1,9,11-12H2,2H3,(H,26,29)
InChIKeyQXODXFGUMGYPMJ-UHFFFAOYSA-N
XLogP4.63
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-prop-2-enylpropanamide?
The IUPAC name of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide (CID 46042655) is 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide?
The canonical SMILES for 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide is C=CCNC(=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-prop-2-enylpropanamide?
The InChIKey is QXODXFGUMGYPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-3-12-26-21(29)11-9-18-14(2)27-28(17-7-4-15(23)5-8-17)22(18)30-20-10-6-16(24)13-19(20)25/h3-8,10,13H,1,9,11-12H2,2H3,(H,26,29).
What are the key properties of 3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide?
3-[5-(2,4-difluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-prop-2-enylpropanamide has a molecular weight of 415.42 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-prop-2-enylpropanamide is sourced from PubChem (CID 46042655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).