(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide

C23H19FN4O2 — CID 2091036

IUPAC(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C=C/c2cn(CCC#N)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN4O2/c1-16(29)17-5-10-21(11-6-17)26-22(30)12-7-19-15-28(14-2-13-25)27-23(19)18-3-8-20(24)9-4-18/h3-12,15H,2,14H2,1H3,(H,26,30)/b12-7+
InChIKeyDUENPYUFCDOXMZ-KPKJPENVSA-N
MW402.43 g/mol
LogP4.46
Rot. Bonds7

About (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide

(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 2091036) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
PubChem CID2091036
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
SMILESCC(=O)c1ccc(NC(=O)/C=C/c2cn(CCC#N)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H19FN4O2/c1-16(29)17-5-10-21(11-6-17)26-22(30)12-7-19-15-28(14-2-13-25)27-23(19)18-3-8-20(24)9-4-18/h3-12,15H,2,14H2,1H3,(H,26,30)/b12-7+
InChIKeyDUENPYUFCDOXMZ-KPKJPENVSA-N
XLogP4.46
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
CID 2091034
3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 3504376
[4-[[(E)-3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]methylphosphonic acid
CID 69207751
(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2473221
N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 6899098
3-[4-[3-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]prop-2-enoylamino]phenyl]pentan-3-ylphosphonic acid
CID 69206940
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69207761
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxamide
CID 6483972
3-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 3259275
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
CID 46530484

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide (CID 2091036) is (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide is CC(=O)c1ccc(NC(=O)/C=C/c2cn(CCC#N)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is DUENPYUFCDOXMZ-KPKJPENVSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-16(29)17-5-10-21(11-6-17)26-22(30)12-7-19-15-28(14-2-13-25)27-23(19)18-3-8-20(24)9-4-18/h3-12,15H,2,14H2,1H3,(H,26,30)/b12-7+.
What are the key properties of (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide?
(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 402.43 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2091036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).