(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C21H21N3O — CID 46615951

IUPAC(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H21N3O/c1-3-18-9-7-8-16(2)21(18)23-20(25)13-12-17-14-22-24(15-17)19-10-5-4-6-11-19/h4-15H,3H2,1-2H3,(H,23,25)/b13-12+
InChIKeyRHFYWAOTNSYHKP-OUKQBFOZSA-N
MW331.42 g/mol
LogP4.40
Rot. Bonds5

About (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 46615951) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID46615951
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCc1cccc(C)c1NC(=O)/C=C/c1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H21N3O/c1-3-18-9-7-8-16(2)21(18)23-20(25)13-12-17-14-22-24(15-17)19-10-5-4-6-11-19/h4-15H,3H2,1-2H3,(H,23,25)/b13-12+
InChIKeyRHFYWAOTNSYHKP-OUKQBFOZSA-N
XLogP4.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55864211
N-(2-ethyl-6-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 3643097
(E)-N-(2-ethyl-6-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 8015224
ethyl (E)-3-[4-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]prop-2-enoate
CID 27902755
3-(3,4-dichlorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 3605032
(E)-N,N'-bis(2-ethyl-6-methylphenyl)but-2-enediamide
CID 17407260
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
ethyl 1-methyl-4-[[(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]pyrrole-2-carboxylate
CID 97359534
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 8761699
(E)-3-(3-amino-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 39419234

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 46615951) is (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CCc1cccc(C)c1NC(=O)/C=C/c1cnn(-c2ccccc2)c1.
What is the InChIKey of (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is RHFYWAOTNSYHKP-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H21N3O/c1-3-18-9-7-8-16(2)21(18)23-20(25)13-12-17-14-22-24(15-17)19-10-5-4-6-11-19/h4-15H,3H2,1-2H3,(H,23,25)/b13-12+.
What are the key properties of (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 331.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-ethyl-6-methylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 46615951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).