(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide

C21H18N4O — CID 9252214

IUPAC(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C21H18N4O/c1-15-7-9-17(10-8-15)20-19(11-18(12-22)21(23)26)14-25(24-20)13-16-5-3-2-4-6-16/h2-11,14H,13H2,1H3,(H2,23,26)/b18-11+
InChIKeyAICKGCAIJGRBHX-WOJGMQOQSA-N
MW342.40 g/mol
LogP3.30
Rot. Bonds5

About (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide

(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide (PubChem CID 9252214) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
PubChem CID9252214
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C21H18N4O/c1-15-7-9-17(10-8-15)20-19(11-18(12-22)21(23)26)14-25(24-20)13-16-5-3-2-4-6-16/h2-11,14H,13H2,1H3,(H2,23,26)/b18-11+
InChIKeyAICKGCAIJGRBHX-WOJGMQOQSA-N
XLogP3.30
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 9252435
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 7165581
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 9340835
(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
CID 7755123
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840
3-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505342
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389804

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide (CID 9252214) is (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide is Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)C(N)=O)cc1.
What is the InChIKey of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
The InChIKey is AICKGCAIJGRBHX-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-7-9-17(10-8-15)20-19(11-18(12-22)21(23)26)14-25(24-20)13-16-5-3-2-4-6-16/h2-11,14H,13H2,1H3,(H2,23,26)/b18-11+.
What are the key properties of (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide?
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 9252214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).