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

C23H17N3O — CID 9026844

IUPAC(E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1ccccc1
InChIInChI=1S/C23H17N3O/c27-22(18-7-3-1-4-8-18)12-11-20-17-26(21-9-5-2-6-10-21)25-23(20)19-13-15-24-16-14-19/h1-17H/b12-11+
InChIKeyLLOWEHPKUNRDAA-VAWYXSNFSA-N
MW351.41 g/mol
LogP4.83
Rot. Bonds5

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

(E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 9026844) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is (E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID9026844
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC Name(E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1ccccc1
InChIInChI=1S/C23H17N3O/c27-22(18-7-3-1-4-8-18)12-11-20-17-26(21-9-5-2-6-10-21)25-23(20)19-13-15-24-16-14-19/h1-17H/b12-11+
InChIKeyLLOWEHPKUNRDAA-VAWYXSNFSA-N
XLogP4.83
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one (CID 9026844) is (E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1ccccc1.
What is the InChIKey of (E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is LLOWEHPKUNRDAA-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H17N3O/c27-22(18-7-3-1-4-8-18)12-11-20-17-26(21-9-5-2-6-10-21)25-23(20)19-13-15-24-16-14-19/h1-17H/b12-11+.
What are the key properties of (E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 351.41 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 9026844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).