(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C21H19FN4O2 — CID 9089683

IUPAC(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H19FN4O2/c1-25(15-20(27)24-18-10-8-17(22)9-11-18)21(28)12-7-16-13-23-26(14-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,24,27)/b12-7+
InChIKeyINUCFXGDQQZCKY-KPKJPENVSA-N
MW378.41 g/mol
LogP3.12
Rot. Bonds6

About (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 9089683) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID9089683
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H19FN4O2/c1-25(15-20(27)24-18-10-8-17(22)9-11-18)21(28)12-7-16-13-23-26(14-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,24,27)/b12-7+
InChIKeyINUCFXGDQQZCKY-KPKJPENVSA-N
XLogP3.12
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.12
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)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 51230206
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
N-(4-fluorophenyl)-2-[4-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl]acetamide
CID 27164737
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 51144379
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9426951
(E)-N-[(5-bromothiophen-2-yl)methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55414593
(E)-3-(3,4-diethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9440936
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
(E)-N-(1-hydroxypropan-2-yl)-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 109388413
4-fluoro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8870842
N-(4-methylphenyl)-2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]acetamide
CID 17416540

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 9089683) is (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is INUCFXGDQQZCKY-KPKJPENVSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-25(15-20(27)24-18-10-8-17(22)9-11-18)21(28)12-7-16-13-23-26(14-16)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,24,27)/b12-7+.
What are the key properties of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 378.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9089683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).