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

C21H20N2O2 — CID 6433855

IUPAC1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one
SMILESCC(=O)/C(=C\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-15-19(14-20(16(2)24)17-10-6-4-7-11-17)21(25)23(22(15)3)18-12-8-5-9-13-18/h4-14H,1-3H3/b20-14+
InChIKeySWMJEUGFIOJIHF-XSFVSMFZSA-N
MW332.40 g/mol
LogP3.61
Rot. Bonds4

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

1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one (PubChem CID 6433855) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one
PubChem CID6433855
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one
SMILESCC(=O)/C(=C\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-15-19(14-20(16(2)24)17-10-6-4-7-11-17)21(25)23(22(15)3)18-12-8-5-9-13-18/h4-14H,1-3H3/b20-14+
InChIKeySWMJEUGFIOJIHF-XSFVSMFZSA-N
XLogP3.61
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.61
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-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one (CID 6433855) is 1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one is CC(=O)/C(=C\c1c(C)n(C)n(-c2ccccc2)c1=O)c1ccccc1.
What is the InChIKey of 1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one?
The InChIKey is SWMJEUGFIOJIHF-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15-19(14-20(16(2)24)17-10-6-4-7-11-17)21(25)23(22(15)3)18-12-8-5-9-13-18/h4-14H,1-3H3/b20-14+.
What are the key properties of 1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one has a molecular weight of 332.40 g/mol, XLogP of 3.61, 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-[(Z)-3-oxo-2-phenylbut-1-enyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 6433855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).