(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide

C28H27N3O3 — CID 19400883

IUPAC(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccn(Cc3cccc(C)c3)n2)cc1COc1ccccc1
InChIInChI=1S/C28H27N3O3/c1-21-7-6-8-23(17-21)19-31-16-15-27(30-31)29-28(32)14-12-22-11-13-26(33-2)24(18-22)20-34-25-9-4-3-5-10-25/h3-18H,19-20H2,1-2H3,(H,29,30,32)/b14-12+
InChIKeyXFFZBBSUCCANPM-WYMLVPIESA-N
MW453.54 g/mol
LogP5.48
Rot. Bonds9

About (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide

(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide (PubChem CID 19400883) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
PubChem CID19400883
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccn(Cc3cccc(C)c3)n2)cc1COc1ccccc1
InChIInChI=1S/C28H27N3O3/c1-21-7-6-8-23(17-21)19-31-16-15-27(30-31)29-28(32)14-12-22-11-13-26(33-2)24(18-22)20-34-25-9-4-3-5-10-25/h3-18H,19-20H2,1-2H3,(H,29,30,32)/b14-12+
InChIKeyXFFZBBSUCCANPM-WYMLVPIESA-N
XLogP5.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]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)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284536
(E)-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19345301
(E)-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346517
(E)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19336206
3-[(4-chlorophenoxy)methyl]-4-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19400902
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19402912
(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19409568
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409115
(E)-N-(1,3-dimethylpyrazol-4-yl)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19346055
(E)-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19346342
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19400674
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19401969

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide (CID 19400883) is (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccn(Cc3cccc(C)c3)n2)cc1COc1ccccc1.
What is the InChIKey of (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
The InChIKey is XFFZBBSUCCANPM-WYMLVPIESA-N. The full InChI is InChI=1S/C28H27N3O3/c1-21-7-6-8-23(17-21)19-31-16-15-27(30-31)29-28(32)14-12-22-11-13-26(33-2)24(18-22)20-34-25-9-4-3-5-10-25/h3-18H,19-20H2,1-2H3,(H,29,30,32)/b14-12+.
What are the key properties of (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide?
(E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide has a molecular weight of 453.54 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 19400883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).