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

C24H17N3O3 — CID 9028090

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17N3O3/c28-21(18-7-9-22-23(14-18)30-16-29-22)8-6-19-15-27(20-4-2-1-3-5-20)26-24(19)17-10-12-25-13-11-17/h1-15H,16H2/b8-6+
InChIKeyPJOUHIKOZRZYNS-SOFGYWHQSA-N
MW395.42 g/mol
LogP4.56
Rot. Bonds5

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

(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 9028090) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID9028090
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H17N3O3/c28-21(18-7-9-22-23(14-18)30-16-29-22)8-6-19-15-27(20-4-2-1-3-5-20)26-24(19)17-10-12-25-13-11-17/h1-15H,16H2/b8-6+
InChIKeyPJOUHIKOZRZYNS-SOFGYWHQSA-N
XLogP4.56
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one (CID 9028090) is (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is PJOUHIKOZRZYNS-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H17N3O3/c28-21(18-7-9-22-23(14-18)30-16-29-22)8-6-19-15-27(20-4-2-1-3-5-20)26-24(19)17-10-12-25-13-11-17/h1-15H,16H2/b8-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 395.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 9028090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).