(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide

C25H25ClFN5O3 — CID 25163747

IUPAC(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C25H25ClFN5O3/c1-4-31(15-23(34)29-20-9-7-19(8-10-20)28-17(3)33)24(35)14-13-22-16(2)30-32(25(22)26)21-11-5-18(27)6-12-21/h5-14H,4,15H2,1-3H3,(H,28,33)(H,29,34)/b14-13+
InChIKeyOMDLLCOTEWMYKX-BUHFOSPRSA-N
MW497.96 g/mol
LogP4.43
Rot. Bonds8

About (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide

(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide (PubChem CID 25163747) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide
PubChem CID25163747
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C25H25ClFN5O3/c1-4-31(15-23(34)29-20-9-7-19(8-10-20)28-17(3)33)24(35)14-13-22-16(2)30-32(25(22)26)21-11-5-18(27)6-12-21/h5-14H,4,15H2,1-3H3,(H,28,33)(H,29,34)/b14-13+
InChIKeyOMDLLCOTEWMYKX-BUHFOSPRSA-N
XLogP4.43
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8701464
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31349046
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide
CID 56583503
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755668
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 18077818
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(cyclopropylmethyl)-N-ethylprop-2-enamide
CID 86939441
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2492139
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 55366119
[2-(3-cyanoanilino)-2-oxoethyl] 3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 4856875
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55309626

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide (CID 25163747) is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide?
The InChIKey is OMDLLCOTEWMYKX-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-4-31(15-23(34)29-20-9-7-19(8-10-20)28-17(3)33)24(35)14-13-22-16(2)30-32(25(22)26)21-11-5-18(27)6-12-21/h5-14H,4,15H2,1-3H3,(H,28,33)(H,29,34)/b14-13+.
What are the key properties of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide?
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide has a molecular weight of 497.96 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-ethylprop-2-enamide is sourced from PubChem (CID 25163747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).