2-ethyl-4-propan-2-ylidenepyrazol-3-one

C8H12N2O — CID 144511348

IUPAC2-ethyl-4-propan-2-ylidenepyrazol-3-one
SMILESCCN1N=CC(=C(C)C)C1=O
InChIInChI=1S/C8H12N2O/c1-4-10-8(11)7(5-9-10)6(2)3/h5H,4H2,1-3H3
InChIKeyLETSTKBLCAMSOL-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.17
Rot. Bonds1

About 2-ethyl-4-propan-2-ylidenepyrazol-3-one

2-ethyl-4-propan-2-ylidenepyrazol-3-one (PubChem CID 144511348) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-ethyl-4-propan-2-ylidenepyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-4-propan-2-ylidenepyrazol-3-one
PubChem CID144511348
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-ethyl-4-propan-2-ylidenepyrazol-3-one
SMILESCCN1N=CC(=C(C)C)C1=O
InChIInChI=1S/C8H12N2O/c1-4-10-8(11)7(5-9-10)6(2)3/h5H,4H2,1-3H3
InChIKeyLETSTKBLCAMSOL-UHFFFAOYSA-N
XLogP1.17
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.17
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethyl-5-(trifluoromethyl)pyridazin-3-one;ethane
CID 142521690
4-Methyl-2-propan-2-yl-5-(trifluoromethyl)pyridazin-3-one
CID 146634955
2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
2-Ethyl-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 162611345
5-chloro-2-ethyl-4-methyl-3(2H)-pyridazinone
CID 13825165
4-methyl-5-chloro-2-i-propyl-3(2H)pyridazinone
CID 13853845
4,5-dicyano-2-ethylpyridazin-3-(2H)-one
CID 19081369
2,4,5-Trimethylpyridazin-3-one
CID 20669839
1-(3,4-Dihydropyrazol-2-yl)-2-methylprop-2-en-1-one
CID 22336709
4,5-Dimethyl-2-(2-oxopropyl)pyridazin-3-one
CID 22966720
5-Chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one
CID 23039521
4,5-Dimethyl-2-propan-2-ylpyridazin-3-one
CID 58336857

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-propan-2-ylidenepyrazol-3-one?
The IUPAC name of 2-ethyl-4-propan-2-ylidenepyrazol-3-one (CID 144511348) is 2-ethyl-4-propan-2-ylidenepyrazol-3-one.
What is the SMILES notation for 2-ethyl-4-propan-2-ylidenepyrazol-3-one?
The canonical SMILES for 2-ethyl-4-propan-2-ylidenepyrazol-3-one is CCN1N=CC(=C(C)C)C1=O.
What is the InChIKey of 2-ethyl-4-propan-2-ylidenepyrazol-3-one?
The InChIKey is LETSTKBLCAMSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-4-10-8(11)7(5-9-10)6(2)3/h5H,4H2,1-3H3.
What are the key properties of 2-ethyl-4-propan-2-ylidenepyrazol-3-one?
2-ethyl-4-propan-2-ylidenepyrazol-3-one has a molecular weight of 152.20 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-propan-2-ylidenepyrazol-3-one is sourced from PubChem (CID 144511348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).