(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

C17H18N2O3 — CID 48550787

IUPAC(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-4-9-22-16-8-6-13(10-17(16)21-3)5-7-15(20)14-11-18-19(2)12-14/h4-8,10-12H,1,9H2,2-3H3/b7-5+
InChIKeyJXHSRFGJNVLJET-FNORWQNLSA-N
MW298.34 g/mol
LogP2.89
Rot. Bonds7

About (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 48550787) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID48550787
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESC=CCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-4-9-22-16-8-6-13(10-17(16)21-3)5-7-15(20)14-11-18-19(2)12-14/h4-8,10-12H,1,9H2,2-3H3/b7-5+
InChIKeyJXHSRFGJNVLJET-FNORWQNLSA-N
XLogP2.89
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one 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

N-ethyl-2-[2-methoxy-4-[(E)-3-(1-methylpyrazol-4-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 48550767
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
3-(4-butoxy-3-ethoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 76870934
(E)-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543341
(E)-3-[3-[(4-iodophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543260
(E)-3-(3,4-dimethylphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079831
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 18092760
(E)-3-[3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543208
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
CID 52658504
(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246
(E)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543248
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8814165

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 48550787) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is C=CCOc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1OC.
What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is JXHSRFGJNVLJET-FNORWQNLSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-4-9-22-16-8-6-13(10-17(16)21-3)5-7-15(20)14-11-18-19(2)12-14/h4-8,10-12H,1,9H2,2-3H3/b7-5+.
What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 48550787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).