(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C21H18N4O — CID 9030674

IUPAC(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cnn(-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C21H18N4O/c1-15-8-9-20(16(2)10-15)24-21(26)18(12-22)11-17-13-23-25(14-17)19-6-4-3-5-7-19/h3-11,13-14H,1-2H3,(H,24,26)/b18-11+
InChIKeyJJCLRWPPRPOZGE-WOJGMQOQSA-N
MW342.40 g/mol
LogP4.03
Rot. Bonds4

About (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 9030674) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID9030674
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cnn(-c3ccccc3)c2)c(C)c1
InChIInChI=1S/C21H18N4O/c1-15-8-9-20(16(2)10-15)24-21(26)18(12-22)11-17-13-23-25(14-17)19-6-4-3-5-7-19/h3-11,13-14H,1-2H3,(H,24,26)/b18-11+
InChIKeyJJCLRWPPRPOZGE-WOJGMQOQSA-N
XLogP4.03
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.03
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)-2-cyano-3-(1-phenylpyrazol-4-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 27395232
(E)-2-cyano-N-(3,5-dichlorophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334323
(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27394923
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(E)-2-cyano-N-cyclopropyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334050
(E)-2-cyano-N-(4-ethoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27818474
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9334097
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 4903887
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 2478301

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 9030674) is (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cnn(-c3ccccc3)c2)c(C)c1.
What is the InChIKey of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JJCLRWPPRPOZGE-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-8-9-20(16(2)10-15)24-21(26)18(12-22)11-17-13-23-25(14-17)19-6-4-3-5-7-19/h3-11,13-14H,1-2H3,(H,24,26)/b18-11+.
What are the key properties of (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 342.40 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9030674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).