4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one

C22H21FN2O3S — CID 18409513

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one
SMILESC=CCn1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(=O)n1CC=C
InChIInChI=1S/C22H21FN2O3S/c1-4-14-24-21(17-8-12-19(13-9-17)29(3,27)28)20(22(26)25(24)15-5-2)16-6-10-18(23)11-7-16/h4-13H,1-2,14-15H2,3H3
InChIKeyATTDCMLVEVFKIF-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.90
Rot. Bonds7

About 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one (PubChem CID 18409513) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one
PubChem CID18409513
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one
SMILESC=CCn1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(=O)n1CC=C
InChIInChI=1S/C22H21FN2O3S/c1-4-14-24-21(17-8-12-19(13-9-17)29(3,27)28)20(22(26)25(24)15-5-2)16-6-10-18(23)11-7-16/h4-13H,1-2,14-15H2,3H3
InChIKeyATTDCMLVEVFKIF-UHFFFAOYSA-N
XLogP3.90
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.90
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)-1,2-bis(prop-2-enyl)pyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one (CID 18409513) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one is C=CCn1c(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c(=O)n1CC=C.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one?
The InChIKey is ATTDCMLVEVFKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-4-14-24-21(17-8-12-19(13-9-17)29(3,27)28)20(22(26)25(24)15-5-2)16-6-10-18(23)11-7-16/h4-13H,1-2,14-15H2,3H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1,2-bis(prop-2-enyl)pyrazol-3-one has a molecular weight of 412.49 g/mol, XLogP of 3.90, 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)-1,2-bis(prop-2-enyl)pyrazol-3-one is sourced from PubChem (CID 18409513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).