5-ethyl-4-methylidene-2-phenylpyrazol-3-one

C12H12N2O — CID 58175040

IUPAC5-ethyl-4-methylidene-2-phenylpyrazol-3-one
SMILESC=C1C(=O)N(c2ccccc2)N=C1CC
InChIInChI=1S/C12H12N2O/c1-3-11-9(2)12(15)14(13-11)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3
InChIKeyDADKVJBYTORZIF-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.36
Rot. Bonds2

About 5-ethyl-4-methylidene-2-phenylpyrazol-3-one

5-ethyl-4-methylidene-2-phenylpyrazol-3-one (PubChem CID 58175040) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 5-ethyl-4-methylidene-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-4-methylidene-2-phenylpyrazol-3-one
PubChem CID58175040
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name5-ethyl-4-methylidene-2-phenylpyrazol-3-one
SMILESC=C1C(=O)N(c2ccccc2)N=C1CC
InChIInChI=1S/C12H12N2O/c1-3-11-9(2)12(15)14(13-11)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3
InChIKeyDADKVJBYTORZIF-UHFFFAOYSA-N
XLogP2.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.36
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 5-ethyl-4-methylidene-2-phenylpyrazol-3-one?
The IUPAC name of 5-ethyl-4-methylidene-2-phenylpyrazol-3-one (CID 58175040) is 5-ethyl-4-methylidene-2-phenylpyrazol-3-one.
What is the SMILES notation for 5-ethyl-4-methylidene-2-phenylpyrazol-3-one?
The canonical SMILES for 5-ethyl-4-methylidene-2-phenylpyrazol-3-one is C=C1C(=O)N(c2ccccc2)N=C1CC.
What is the InChIKey of 5-ethyl-4-methylidene-2-phenylpyrazol-3-one?
The InChIKey is DADKVJBYTORZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-3-11-9(2)12(15)14(13-11)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3.
What are the key properties of 5-ethyl-4-methylidene-2-phenylpyrazol-3-one?
5-ethyl-4-methylidene-2-phenylpyrazol-3-one has a molecular weight of 200.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methylidene-2-phenylpyrazol-3-one is sourced from PubChem (CID 58175040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).