(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide

C21H20FN3O3S — CID 10047367

IUPAC(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(CS(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-25-21(16-5-8-18(22)9-6-16)17(13-23-25)7-12-20(26)24-19-10-3-15(4-11-19)14-29(2,27)28/h3-13H,14H2,1-2H3,(H,24,26)/b12-7+
InChIKeyWQJINTAIUGLFSX-KPKJPENVSA-N
MW413.47 g/mol
LogP3.42
Rot. Bonds6

About (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide (PubChem CID 10047367) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide
PubChem CID10047367
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide
SMILESCn1ncc(/C=C/C(=O)Nc2ccc(CS(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-25-21(16-5-8-18(22)9-6-16)17(13-23-25)7-12-20(26)24-19-10-3-15(4-11-19)14-29(2,27)28/h3-13H,14H2,1-2H3,(H,24,26)/b12-7+
InChIKeyWQJINTAIUGLFSX-KPKJPENVSA-N
XLogP3.42
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(z)-5-((1,3-Diphenyl-1h-pyrazol-4-yl)methylene)thiazolidine-2,4-dione
CID 6195914
(2S)-N-cyclopropylsulfonyl-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723609
1,3-Diphenyl-1H-pyrazole-4-carboxylic acid (1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-amide
CID 649330
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2123428
N-cyclopentyl-2-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]acetamide
CID 32159629
7-benzyl-3-(phenylsulfonyl)-1,6,7-tetrahydro-2H-pyrazolo[3,4-h]quinolin-2-one
CID 54613635
N-[4-(1-pentylpyrazol-3-yl)phenyl]prop-2-enamide
CID 166924888
1-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 138115366
3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 2360670
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16290818
N-[(1,1-dioxothiolan-3-yl)methyl]-5-ethyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 42953143
N-[(1,1-dioxothiolan-3-yl)methyl]-5-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 45808692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide (CID 10047367) is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide is Cn1ncc(/C=C/C(=O)Nc2ccc(CS(C)(=O)=O)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The InChIKey is WQJINTAIUGLFSX-KPKJPENVSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-25-21(16-5-8-18(22)9-6-16)17(13-23-25)7-12-20(26)24-19-10-3-15(4-11-19)14-29(2,27)28/h3-13H,14H2,1-2H3,(H,24,26)/b12-7+.
What are the key properties of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide?
(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide has a molecular weight of 413.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(methylsulfonylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10047367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).