(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C26H23N3O4 — CID 51561614

IUPAC(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc(OC)c1OC
InChIInChI=1S/C26H23N3O4/c1-31-23-14-20(15-24(32-2)26(23)33-3)22(30)12-11-19-17-29(21-9-5-4-6-10-21)28-25(19)18-8-7-13-27-16-18/h4-17H,1-3H3/b12-11+
InChIKeyHDPWKJKCFJDDFR-VAWYXSNFSA-N
MW441.49 g/mol
LogP4.86
Rot. Bonds8

About (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 51561614) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID51561614
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc(OC)c1OC
InChIInChI=1S/C26H23N3O4/c1-31-23-14-20(15-24(32-2)26(23)33-3)22(30)12-11-19-17-29(21-9-5-4-6-10-21)28-25(19)18-8-7-13-27-16-18/h4-17H,1-3H3/b12-11+
InChIKeyHDPWKJKCFJDDFR-VAWYXSNFSA-N
XLogP4.86
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 51561614) is (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc(OC)c1OC.
What is the InChIKey of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is HDPWKJKCFJDDFR-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-31-23-14-20(15-24(32-2)26(23)33-3)22(30)12-11-19-17-29(21-9-5-4-6-10-21)28-25(19)18-8-7-13-27-16-18/h4-17H,1-3H3/b12-11+.
What are the key properties of (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 441.49 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 51561614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).