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

C21H20FN3O2 — CID 26914489

IUPAC(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H20FN3O2/c1-14-20(15(2)25(24-14)18-9-7-16(22)8-10-18)11-12-21(26)23-17-5-4-6-19(13-17)27-3/h4-13H,1-3H3,(H,23,26)/b12-11+
InChIKeyHHZDLUCAKDRIBJ-VAWYXSNFSA-N
MW365.41 g/mol
LogP4.29
Rot. Bonds5

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

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 26914489) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID26914489
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Name(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H20FN3O2/c1-14-20(15(2)25(24-14)18-9-7-16(22)8-10-18)11-12-21(26)23-17-5-4-6-19(13-17)27-3/h4-13H,1-3H3,(H,23,26)/b12-11+
InChIKeyHHZDLUCAKDRIBJ-VAWYXSNFSA-N
XLogP4.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 8763394
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575066
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 26289208
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55610507
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 52653662

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide (CID 26914489) is (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is HHZDLUCAKDRIBJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-14-20(15(2)25(24-14)18-9-7-16(22)8-10-18)11-12-21(26)23-17-5-4-6-19(13-17)27-3/h4-13H,1-3H3,(H,23,26)/b12-11+.
What are the key properties of (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide?
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 365.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 26914489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).