2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one

C18H16N2O — CID 164622410

IUPAC2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one
SMILESC=CCC1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C18H16N2O/c1-2-9-16-17(14-10-5-3-6-11-14)19-20(18(16)21)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2
InChIKeyMLLIHDVIZHJXIS-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.63
Rot. Bonds4

About 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one

2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one (PubChem CID 164622410) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one
PubChem CID164622410
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one
SMILESC=CCC1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C18H16N2O/c1-2-9-16-17(14-10-5-3-6-11-14)19-20(18(16)21)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2
InChIKeyMLLIHDVIZHJXIS-UHFFFAOYSA-N
XLogP3.63
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one?
The IUPAC name of 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one (CID 164622410) is 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one.
What is the SMILES notation for 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one?
The canonical SMILES for 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one is C=CCC1C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one?
The InChIKey is MLLIHDVIZHJXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-2-9-16-17(14-10-5-3-6-11-14)19-20(18(16)21)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2.
What are the key properties of 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one?
2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one has a molecular weight of 276.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diphenyl-4-prop-2-enyl-4H-pyrazol-3-one is sourced from PubChem (CID 164622410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).