2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide

C26H28FN3O3S — CID 91355884

IUPAC2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide
SMILESC=C(CC)CC=C(C(=O)NCc1ccccc1S(C)(=O)=O)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C26H28FN3O3S/c1-5-18(2)10-15-23(24-17-29-30(19(24)3)22-13-11-21(27)12-14-22)26(31)28-16-20-8-6-7-9-25(20)34(4,32)33/h6-9,11-15,17H,2,5,10,16H2,1,3-4H3,(H,28,31)
InChIKeyPPMWUEAUIYRUGE-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.78
Rot. Bonds9

About 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide

2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide (PubChem CID 91355884) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide
PubChem CID91355884
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide
SMILESC=C(CC)CC=C(C(=O)NCc1ccccc1S(C)(=O)=O)c1cnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C26H28FN3O3S/c1-5-18(2)10-15-23(24-17-29-30(19(24)3)22-13-11-21(27)12-14-22)26(31)28-16-20-8-6-7-9-25(20)34(4,32)33/h6-9,11-15,17H,2,5,10,16H2,1,3-4H3,(H,28,31)
InChIKeyPPMWUEAUIYRUGE-UHFFFAOYSA-N
XLogP4.78
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide (CID 91355884) is 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide is C=C(CC)CC=C(C(=O)NCc1ccccc1S(C)(=O)=O)c1cnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide?
The InChIKey is PPMWUEAUIYRUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-5-18(2)10-15-23(24-17-29-30(19(24)3)22-13-11-21(27)12-14-22)26(31)28-16-20-8-6-7-9-25(20)34(4,32)33/h6-9,11-15,17H,2,5,10,16H2,1,3-4H3,(H,28,31).
What are the key properties of 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide?
2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide has a molecular weight of 481.59 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-5-methylidene-N-[(2-methylsulfonylphenyl)methyl]hept-2-enamide is sourced from PubChem (CID 91355884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).