3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C28H19N5O3 — CID 135461514

IUPAC3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C28H19N5O3/c29-16-19(27-30-23-9-5-4-8-22(23)28(34)31-27)14-20-17-33(21-6-2-1-3-7-21)32-26(20)18-10-11-24-25(15-18)36-13-12-35-24/h1-11,14-15,17H,12-13H2,(H,30,31,34)
InChIKeyZBNYESHNEMLGGD-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.61
Rot. Bonds4

About 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135461514) has the molecular formula C28H19N5O3 and a molecular weight of 473.49 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135461514
Molecular FormulaC28H19N5O3
Molecular Weight473.49 g/mol
Exact Mass473.15
IUPAC Name3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C28H19N5O3/c29-16-19(27-30-23-9-5-4-8-22(23)28(34)31-27)14-20-17-33(21-6-2-1-3-7-21)32-26(20)18-10-11-24-25(15-18)36-13-12-35-24/h1-11,14-15,17H,12-13H2,(H,30,31,34)
InChIKeyZBNYESHNEMLGGD-UHFFFAOYSA-N
XLogP4.61
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile 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 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135461514) is 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is ZBNYESHNEMLGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O3/c29-16-19(27-30-23-9-5-4-8-22(23)28(34)31-27)14-20-17-33(21-6-2-1-3-7-21)32-26(20)18-10-11-24-25(15-18)36-13-12-35-24/h1-11,14-15,17H,12-13H2,(H,30,31,34).
What are the key properties of 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 473.49 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135461514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).