1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one

C20H18N2O2 — CID 6433638

IUPAC1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
SMILESCc1c(/C=C/C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N2O2/c1-15-18(13-14-19(23)16-9-5-3-6-10-16)20(24)22(21(15)2)17-11-7-4-8-12-17/h3-14H,1-2H3/b14-13+
InChIKeyPIGWVJQKUCBAAN-BUHFOSPRSA-N
MW318.38 g/mol
LogP3.38
Rot. Bonds4

About 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one (PubChem CID 6433638) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
PubChem CID6433638
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one
SMILESCc1c(/C=C/C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N2O2/c1-15-18(13-14-19(23)16-9-5-3-6-10-16)20(24)22(21(15)2)17-11-7-4-8-12-17/h3-14H,1-2H3/b14-13+
InChIKeyPIGWVJQKUCBAAN-BUHFOSPRSA-N
XLogP3.38
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.38
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 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one (CID 6433638) is 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one is Cc1c(/C=C/C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one?
The InChIKey is PIGWVJQKUCBAAN-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-15-18(13-14-19(23)16-9-5-3-6-10-16)20(24)22(21(15)2)17-11-7-4-8-12-17/h3-14H,1-2H3/b14-13+.
What are the key properties of 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one has a molecular weight of 318.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(E)-3-oxo-3-phenylprop-1-enyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6433638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).