(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

C18H20FN3O3S — CID 55429860

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H20FN3O3S/c1-12-17(7-8-18(23)20-15-9-10-26(24,25)11-15)13(2)22(21-12)16-5-3-14(19)4-6-16/h3-8,15H,9-11H2,1-2H3,(H,20,23)/b8-7+
InChIKeyLGLIATIGDZHMTM-BQYQJAHWSA-N
MW377.44 g/mol
LogP1.94
Rot. Bonds4

About (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 55429860) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID55429860
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H20FN3O3S/c1-12-17(7-8-18(23)20-15-9-10-26(24,25)11-15)13(2)22(21-12)16-5-3-14(19)4-6-16/h3-8,15H,9-11H2,1-2H3,(H,20,23)/b8-7+
InChIKeyLGLIATIGDZHMTM-BQYQJAHWSA-N
XLogP1.94
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.94
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

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55610507
(E)-N-[(1S)-1-(1-adamantyl)ethyl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7929468
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55458713
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110886170
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2478592
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-N-[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 9488536
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-(3,4-dihydro-2H-chromen-4-yl)prop-2-enamide
CID 55372998

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 55429860) is (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is LGLIATIGDZHMTM-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-12-17(7-8-18(23)20-15-9-10-26(24,25)11-15)13(2)22(21-12)16-5-3-14(19)4-6-16/h3-8,15H,9-11H2,1-2H3,(H,20,23)/b8-7+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 377.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 55429860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).