(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide

C22H23N3O3 — CID 119102927

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCn2cc(-c3ccccc3)cn2)cc1OC
InChIInChI=1S/C22H23N3O3/c1-27-20-10-8-17(14-21(20)28-2)9-11-22(26)23-12-13-25-16-19(15-24-25)18-6-4-3-5-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,23,26)/b11-9+
InChIKeyUYFBZTVTRJZFPQ-PKNBQFBNSA-N
MW377.44 g/mol
LogP3.40
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide (PubChem CID 119102927) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide
PubChem CID119102927
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCn2cc(-c3ccccc3)cn2)cc1OC
InChIInChI=1S/C22H23N3O3/c1-27-20-10-8-17(14-21(20)28-2)9-11-22(26)23-12-13-25-16-19(15-24-25)18-6-4-3-5-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,23,26)/b11-9+
InChIKeyUYFBZTVTRJZFPQ-PKNBQFBNSA-N
XLogP3.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.40
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

(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]prop-2-enamide
CID 51124333
3-(3,4-dimethoxyphenyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]prop-2-enamide
CID 91939092
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[2-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 55338622
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
(E)-3-(2-methylphenyl)-N-[2-(4-pyridin-4-ylpyrazol-1-yl)ethyl]prop-2-enamide
CID 126854930

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide (CID 119102927) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCCn2cc(-c3ccccc3)cn2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is UYFBZTVTRJZFPQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-20-10-8-17(14-21(20)28-2)9-11-22(26)23-12-13-25-16-19(15-24-25)18-6-4-3-5-7-18/h3-11,14-16H,12-13H2,1-2H3,(H,23,26)/b11-9+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 377.44 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(4-phenylpyrazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 119102927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).