2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium

C8H9N2OY- — CID 59872787

IUPAC2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium
SMILES[H]/[C-]=C\C=C1C(=O)N(C)N=C1C.[Y]
InChIInChI=1S/C8H9N2O.Y/c1-4-5-7-6(2)9-10(3)8(7)11;/h1,4-5H,2-3H3;/q-1;
InChIKeyFNOASZXXJFFLGY-UHFFFAOYSA-N
MW238.08 g/mol
LogP0.75
Rot. Bonds1

About 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium

2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium (PubChem CID 59872787) has the molecular formula C8H9N2OY- and a molecular weight of 238.08 g/mol. Its IUPAC name is 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium.

Molecular Properties

Compound Name2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium
PubChem CID59872787
Molecular FormulaC8H9N2OY-
Molecular Weight238.08 g/mol
Exact Mass237.98
IUPAC Name2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium
SMILES[H]/[C-]=C\C=C1C(=O)N(C)N=C1C.[Y]
InChIInChI=1S/C8H9N2O.Y/c1-4-5-7-6(2)9-10(3)8(7)11;/h1,4-5H,2-3H3;/q-1;
InChIKeyFNOASZXXJFFLGY-UHFFFAOYSA-N
XLogP0.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 59887946
4-Ethylidene-2,5-dimethylpyrazol-3-one
CID 22950815
2,5-Dimethyl-4-propan-2-ylidenepyrazol-3-one
CID 22950817
4-Cyclohexa-2,5-dien-1-ylidene-5-methyl-2-propan-2-ylpyrazol-3-one
CID 23534330
4-Ethyl-2,6-dimethylpyridazin-3-one
CID 59120442
4-Ethylidene-2,5-dimethylpyrazol-3-one;yttrium
CID 59878742
(4E)-4-(3,4-dimethylpent-3-en-2-ylidene)-2,5-dimethylpyrazol-3-one
CID 59887615
(4Z)-2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887935
(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one
CID 59887962
1,3-dimethyl-7H-cyclopenta[d]pyridazin-4-one
CID 90932152
1,3-dimethyl-7H-cyclopenta[d]pyridazin-4-one;ethene
CID 91019027
2,6-Diethyl-4-prop-2-enylpyridazin-3-one
CID 91599742

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium?
The IUPAC name of 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium (CID 59872787) is 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium.
What is the SMILES notation for 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium?
The canonical SMILES for 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium is [H]/[C-]=C\C=C1C(=O)N(C)N=C1C.[Y].
What is the InChIKey of 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium?
The InChIKey is FNOASZXXJFFLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N2O.Y/c1-4-5-7-6(2)9-10(3)8(7)11;/h1,4-5H,2-3H3;/q-1;.
What are the key properties of 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium?
2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium has a molecular weight of 238.08 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium is sourced from PubChem (CID 59872787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).