3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide

C16H18FN3O — CID 832036

IUPAC3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCCn1nc(C)c(C=CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C16H18FN3O/c1-4-20-12(3)15(11(2)19-20)9-10-16(21)18-14-7-5-13(17)6-8-14/h5-10H,4H2,1-3H3,(H,18,21)
InChIKeyNVXHSVWHPZQPAN-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.31
Rot. Bonds4

About 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide

3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 832036) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide
PubChem CID832036
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide
SMILESCCn1nc(C)c(C=CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C16H18FN3O/c1-4-20-12(3)15(11(2)19-20)9-10-16(21)18-14-7-5-13(17)6-8-14/h5-10H,4H2,1-3H3,(H,18,21)
InChIKeyNVXHSVWHPZQPAN-UHFFFAOYSA-N
XLogP3.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-[4-(ethylsulfamoyl)phenyl]prop-2-enamide
CID 19579633
N-(2,3-dihydro-1H-inden-5-yl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)prop-2-enamide
CID 1235941
(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
CID 55484568
N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55610507
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 51112475
(E)-N-(4-propan-2-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26288862
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3,4-difluorophenyl)prop-2-enamide
CID 26245113
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-N-(4-acetamidophenyl)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 26908817

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide (CID 832036) is 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide is CCn1nc(C)c(C=CC(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is NVXHSVWHPZQPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-4-20-12(3)15(11(2)19-20)9-10-16(21)18-14-7-5-13(17)6-8-14/h5-10H,4H2,1-3H3,(H,18,21).
What are the key properties of 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide?
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 287.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 832036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).