(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one

C24H26N4O4 — CID 59974096

IUPAC(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/C=C/C1C(C)NN(c2ccccc2)C1O
InChIInChI=1S/C24H26N4O4/c1-15-20(22(29)27(25-15)18-7-4-3-5-8-18)9-6-10-21-16(2)26-28(23(21)30)19-13-11-17(12-14-19)24(31)32/h3-15,20,22,24-25,29,31-32H,1-2H3/b9-6+,21-10+
InChIKeyIVFOQJIFPIBIHH-DVMKSOMISA-N
MW434.50 g/mol
LogP2.22
Rot. Bonds5

About (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one

(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one (PubChem CID 59974096) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
PubChem CID59974096
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/C=C/C1C(C)NN(c2ccccc2)C1O
InChIInChI=1S/C24H26N4O4/c1-15-20(22(29)27(25-15)18-7-4-3-5-8-18)9-6-10-21-16(2)26-28(23(21)30)19-13-11-17(12-14-19)24(31)32/h3-15,20,22,24-25,29,31-32H,1-2H3/b9-6+,21-10+
InChIKeyIVFOQJIFPIBIHH-DVMKSOMISA-N
XLogP2.22
TPSA108.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
4-[(4E)-4-[(E)-3-[2-[4-(dihydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 59951525
(4E)-5-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazolidin-4-yl)methylidene]-2-phenylpyrazol-3-one
CID 138744836
(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one;4-[4-[(E,3E)-3-[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoic acid
CID 160731996
4-[4-[[1-[4-(dihydroxymethyl)phenyl]-3-methyl-5-oxopyrazol-4-ylidene]methyl]-3-methyl-5-oxo-4H-pyrazol-2-ium-1-yl]benzoic acid
CID 59958885
(4Z)-5-methyl-2-phenyl-4-[(N-phenylanilino)methylidene]pyrazol-3-one
CID 6081178
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
(4E)-5-methyl-2-phenyl-4-[(2,4,6-trimethylphenyl)methylidene]pyrazol-3-one
CID 94844047
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
(4E)-5-methyl-4-[(2-methyl-2,3-dihydrofuran-5-yl)methylidene]-2-phenylpyrazol-3-one
CID 69177687
(4Z)-4-benzylidene-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6116222

Frequently Asked Questions

What is the IUPAC name of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one (CID 59974096) is (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(C(O)O)cc2)C(=O)/C1=C/C=C/C1C(C)NN(c2ccccc2)C1O.
What is the InChIKey of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The InChIKey is IVFOQJIFPIBIHH-DVMKSOMISA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-20(22(29)27(25-15)18-7-4-3-5-8-18)9-6-10-21-16(2)26-28(23(21)30)19-13-11-17(12-14-19)24(31)32/h3-15,20,22,24-25,29,31-32H,1-2H3/b9-6+,21-10+.
What are the key properties of (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
(4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one has a molecular weight of 434.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-[4-(dihydroxymethyl)phenyl]-4-[(E)-3-(5-hydroxy-3-methyl-1-phenylpyrazolidin-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 59974096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).