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

C26H22N2O2S — CID 6433852

IUPAC1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one
SMILESCc1c(/C=C/C(=O)c2ccc(Sc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H22N2O2S/c1-19-24(26(30)28(27(19)2)21-9-5-3-6-10-21)17-18-25(29)20-13-15-23(16-14-20)31-22-11-7-4-8-12-22/h3-18H,1-2H3/b18-17+
InChIKeyZUPIYKXCSQKIJK-ISLYRVAYSA-N
MW426.54 g/mol
LogP5.53
Rot. Bonds6

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

1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one (PubChem CID 6433852) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one
PubChem CID6433852
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Name1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one
SMILESCc1c(/C=C/C(=O)c2ccc(Sc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H22N2O2S/c1-19-24(26(30)28(27(19)2)21-9-5-3-6-10-21)17-18-25(29)20-13-15-23(16-14-20)31-22-11-7-4-8-12-22/h3-18H,1-2H3/b18-17+
InChIKeyZUPIYKXCSQKIJK-ISLYRVAYSA-N
XLogP5.53
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one (CID 6433852) is 1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one is Cc1c(/C=C/C(=O)c2ccc(Sc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one?
The InChIKey is ZUPIYKXCSQKIJK-ISLYRVAYSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-19-24(26(30)28(27(19)2)21-9-5-3-6-10-21)17-18-25(29)20-13-15-23(16-14-20)31-22-11-7-4-8-12-22/h3-18H,1-2H3/b18-17+.
What are the key properties of 1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one has a molecular weight of 426.54 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6433852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).