4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide

C19H18FN3O2S — CID 54036831

IUPAC4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
SMILESC=CCn1cc(-c2ccc(C)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C19H18FN3O2S/c1-3-10-23-12-17(15-5-4-13(2)18(20)11-15)19(22-23)14-6-8-16(9-7-14)26(21,24)25/h3-9,11-12H,1,10H2,2H3,(H2,21,24,25)
InChIKeyLJOHTBQSNSENNZ-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.50
Rot. Bonds5

About 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide

4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide (PubChem CID 54036831) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
PubChem CID54036831
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide
SMILESC=CCn1cc(-c2ccc(C)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C19H18FN3O2S/c1-3-10-23-12-17(15-5-4-13(2)18(20)11-15)19(22-23)14-6-8-16(9-7-14)26(21,24)25/h3-9,11-12H,1,10H2,2H3,(H2,21,24,25)
InChIKeyLJOHTBQSNSENNZ-UHFFFAOYSA-N
XLogP3.50
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.50
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 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide (CID 54036831) is 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide is C=CCn1cc(-c2ccc(C)c(F)c2)c(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is LJOHTBQSNSENNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-3-10-23-12-17(15-5-4-13(2)18(20)11-15)19(22-23)14-6-8-16(9-7-14)26(21,24)25/h3-9,11-12H,1,10H2,2H3,(H2,21,24,25).
What are the key properties of 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide?
4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 371.44 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 54036831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).