(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C29H28N4O3 — CID 24980431

IUPAC(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C29H28N4O3/c1-21-12-14-22(15-13-21)29-23(19-33(31-29)25-9-5-4-6-10-25)16-17-28(35)32(2)20-27(34)30-24-8-7-11-26(18-24)36-3/h4-19H,20H2,1-3H3,(H,30,34)/b17-16+
InChIKeyZRULIJDSUTWHFD-WUKNDPDISA-N
MW480.57 g/mol
LogP4.97
Rot. Bonds8

About (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 24980431) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID24980431
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1
InChIInChI=1S/C29H28N4O3/c1-21-12-14-22(15-13-21)29-23(19-33(31-29)25-9-5-4-6-10-25)16-17-28(35)32(2)20-27(34)30-24-8-7-11-26(18-24)36-3/h4-19H,20H2,1-3H3,(H,30,34)/b17-16+
InChIKeyZRULIJDSUTWHFD-WUKNDPDISA-N
XLogP4.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxyphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850352
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
N-[1-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
CID 50898239
2-indol-1-yl-N-[1-(3-methoxyphenyl)pyrazol-4-yl]acetamide
CID 141484720
[3-(2-Fluorophenyl)-1-methyl-pyrazol-4-yl]methyl-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]amine
CID 16189988
(E)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-N-[2-keto-2-(p-anisidino)ethyl]-N-methyl-acrylamide
CID 16546564
(E)-N-[2-keto-2-(p-anisidino)ethyl]-N-methyl-3-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]acrylamide
CID 24979204
N-[2-(3-fluoroanilino)-2-oxoethyl]-3-(3-methoxyphenyl)-N-methyl-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 25161924
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 25161979
N-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-N-methyl-1-phenylpyrazole-4-carboxamide
CID 25162147
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 25162651
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145966690

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 24980431) is (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1.
What is the InChIKey of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is ZRULIJDSUTWHFD-WUKNDPDISA-N. The full InChI is InChI=1S/C29H28N4O3/c1-21-12-14-22(15-13-21)29-23(19-33(31-29)25-9-5-4-6-10-25)16-17-28(35)32(2)20-27(34)30-24-8-7-11-26(18-24)36-3/h4-19H,20H2,1-3H3,(H,30,34)/b17-16+.
What are the key properties of (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 480.57 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 24980431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).