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

C13H14N2O — CID 4998861

IUPAC5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=C(C)C
InChIInChI=1S/C13H14N2O/c1-9(2)12-10(3)14-15(13(12)16)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyZSQBZSXNYJOIQD-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.75
Rot. Bonds1

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

5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one (PubChem CID 4998861) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one
PubChem CID4998861
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1=C(C)C
InChIInChI=1S/C13H14N2O/c1-9(2)12-10(3)14-15(13(12)16)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyZSQBZSXNYJOIQD-UHFFFAOYSA-N
XLogP2.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.75
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one (CID 4998861) is 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1=C(C)C.
What is the InChIKey of 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one?
The InChIKey is ZSQBZSXNYJOIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9(2)12-10(3)14-15(13(12)16)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one?
5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one has a molecular weight of 214.27 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-propan-2-ylidenepyrazol-3-one is sourced from PubChem (CID 4998861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).