(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C26H19ClN4O2 — CID 44885504

IUPAC(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19ClN4O2/c1-33-24-13-11-22(12-14-24)29-26(32)19(16-28)15-20-17-31(23-5-3-2-4-6-23)30-25(20)18-7-9-21(27)10-8-18/h2-15,17H,1H3,(H,29,32)/b19-15+
InChIKeyKUDWDXFXSKFECF-XDJHFCHBSA-N
MW454.92 g/mol
LogP5.75
Rot. Bonds6

About (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 44885504) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID44885504
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC Name(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H19ClN4O2/c1-33-24-13-11-22(12-14-24)29-26(32)19(16-28)15-20-17-31(23-5-3-2-4-6-23)30-25(20)18-7-9-21(27)10-8-18/h2-15,17H,1H3,(H,29,32)/b19-15+
InChIKeyKUDWDXFXSKFECF-XDJHFCHBSA-N
XLogP5.75
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)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

(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 6196231
(E)-2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-naphthalen-1-ylprop-2-enamide
CID 6299761
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 6197113
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 18807337
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3269718
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3306986
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 22529258
2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4700178
(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 9030034
2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 5161143

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 44885504) is (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is KUDWDXFXSKFECF-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c1-33-24-13-11-22(12-14-24)29-26(32)19(16-28)15-20-17-31(23-5-3-2-4-6-23)30-25(20)18-7-9-21(27)10-8-18/h2-15,17H,1H3,(H,29,32)/b19-15+.
What are the key properties of (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 454.92 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 44885504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).