(4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one

C15H20N4O4 — CID 22623438

About (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one

(4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one (PubChem CID 22623438) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one
• PubChem CID: 22623438
• Molecular Formula: C15H20N4O4
• Molecular Weight: 320.35 g/mol
• Exact Mass: 320.15
• IUPAC Name: (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one
• SMILES: CC1=NN(CCO)C(=O)/C1=C\C=C\c1c(C)[nH]n(CCO)c1=O
• InChI: InChI=1S/C15H20N4O4/c1-10-12(14(22)18(16-10)6-8-20)4-3-5-13-11(2)17-19(7-9-21)15(13)23/h3-5,16,20-21H,6-9H2,1-2H3/b4-3+,13-5-
• InChIKey: INKJJMKTBWZWIY-XKZGMXHESA-N
• XLogP: -0.37
• TPSA: 110.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.35
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one?

The IUPAC name of (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one (CID 22623438) is (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one.

What is the SMILES notation for (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one?

The canonical SMILES for (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one is CC1=NN(CCO)C(=O)/C1=C\C=C\c1c(C)[nH]n(CCO)c1=O.

What is the InChIKey of (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one?

The InChIKey is INKJJMKTBWZWIY-XKZGMXHESA-N. The full InChI is InChI=1S/C15H20N4O4/c1-10-12(14(22)18(16-10)6-8-20)4-3-5-13-11(2)17-19(7-9-21)15(13)23/h3-5,16,20-21H,6-9H2,1-2H3/b4-3+,13-5-.

What are the key properties of (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one?

(4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one has a molecular weight of 320.35 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-hydroxyethyl)-4-[(E)-3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 22623438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).