4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole

C25H21FN2O3S — CID 18409450

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole
SMILESC=CCn1nc(Oc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H21FN2O3S/c1-3-17-28-24(19-11-15-22(16-12-19)32(2,29)30)23(18-9-13-20(26)14-10-18)25(27-28)31-21-7-5-4-6-8-21/h3-16H,1,17H2,2H3
InChIKeyKUPAZLLLNXKTIW-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.74
Rot. Bonds7

About 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole (PubChem CID 18409450) has the molecular formula C25H21FN2O3S and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole
PubChem CID18409450
Molecular FormulaC25H21FN2O3S
Molecular Weight448.52 g/mol
Exact Mass448.13
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole
SMILESC=CCn1nc(Oc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C25H21FN2O3S/c1-3-17-28-24(19-11-15-22(16-12-19)32(2,29)30)23(18-9-13-20(26)14-10-18)25(27-28)31-21-7-5-4-6-8-21/h3-16H,1,17H2,2H3
InChIKeyKUPAZLLLNXKTIW-UHFFFAOYSA-N
XLogP5.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole (CID 18409450) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole is C=CCn1nc(Oc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole?
The InChIKey is KUPAZLLLNXKTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3S/c1-3-17-28-24(19-11-15-22(16-12-19)32(2,29)30)23(18-9-13-20(26)14-10-18)25(27-28)31-21-7-5-4-6-8-21/h3-16H,1,17H2,2H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole has a molecular weight of 448.52 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-phenoxy-1-prop-2-enylpyrazole is sourced from PubChem (CID 18409450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).