2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one

C9H14N2O — CID 118402957

IUPAC2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one
SMILESCCN1N=C(C)C(=C(C)C)C1=O
InChIInChI=1S/C9H14N2O/c1-5-11-9(12)8(6(2)3)7(4)10-11/h5H2,1-4H3
InChIKeyHWEHYTWMTYABDP-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

About 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one

2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one (PubChem CID 118402957) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one.

Molecular Properties

Compound Name2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one
PubChem CID118402957
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one
SMILESCCN1N=C(C)C(=C(C)C)C1=O
InChIInChI=1S/C9H14N2O/c1-5-11-9(12)8(6(2)3)7(4)10-11/h5H2,1-4H3
InChIKeyHWEHYTWMTYABDP-UHFFFAOYSA-N
XLogP1.56
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one?
The IUPAC name of 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one (CID 118402957) is 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one.
What is the SMILES notation for 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one?
The canonical SMILES for 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one is CCN1N=C(C)C(=C(C)C)C1=O.
What is the InChIKey of 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one?
The InChIKey is HWEHYTWMTYABDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-5-11-9(12)8(6(2)3)7(4)10-11/h5H2,1-4H3.
What are the key properties of 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one?
2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-4-propan-2-ylidenepyrazol-3-one is sourced from PubChem (CID 118402957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).