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

C13H18N4O4 — CID 18710828

IUPAC(4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(CCO)C(=O)/C1=C/c1c(C)[nH]n(CCO)c1=O
InChIInChI=1S/C13H18N4O4/c1-8-10(12(20)16(14-8)3-5-18)7-11-9(2)15-17(4-6-19)13(11)21/h7,14,18-19H,3-6H2,1-2H3/b11-7+
InChIKeyNJQPXUJWTDIUEA-YRNVUSSQSA-N
MW294.31 g/mol
LogP-0.93
Rot. Bonds5

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

(4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 18710828) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID18710828
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(CCO)C(=O)/C1=C/c1c(C)[nH]n(CCO)c1=O
InChIInChI=1S/C13H18N4O4/c1-8-10(12(20)16(14-8)3-5-18)7-11-9(2)15-17(4-6-19)13(11)21/h7,14,18-19H,3-6H2,1-2H3/b11-7+
InChIKeyNJQPXUJWTDIUEA-YRNVUSSQSA-N
XLogP-0.93
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 2799575
(4E)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 5712810
(4Z)-4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one
CID 6710799
(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
(4Z)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 22623440
(4Z)-2-(2-hydroxyethyl)-4-[(2E,4E)-5-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-methylpyrazol-3-one
CID 22623446
2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 69862833
2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one
CID 70170451
4-[(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)methylidene]-2,5-dimethylpyrazol-3-one;2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one
CID 70211920
2-(2-hydroxyethyl)-4-[3-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-methylpyrazol-3-one
CID 73986597
2-(2-hydroxyethyl)-4-[5-[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]penta-2,4-dienylidene]-5-methylpyrazol-3-one
CID 73986599
(4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
CID 155041765

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one (CID 18710828) is (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(CCO)C(=O)/C1=C/c1c(C)[nH]n(CCO)c1=O.
What is the InChIKey of (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is NJQPXUJWTDIUEA-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-8-10(12(20)16(14-8)3-5-18)7-11-9(2)15-17(4-6-19)13(11)21/h7,14,18-19H,3-6H2,1-2H3/b11-7+.
What are the key properties of (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one?
(4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 294.31 g/mol, XLogP of -0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-hydroxyethyl)-4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 18710828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).