(E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one

C12H10N2O — CID 6063176

IUPAC(E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1cccn1
InChIInChI=1S/C12H10N2O/c15-12(14-10-4-9-13-14)8-7-11-5-2-1-3-6-11/h1-10H/b8-7+
InChIKeyYMNOOBWWDQCLRP-BQYQJAHWSA-N
MW198.22 g/mol
LogP2.24
Rot. Bonds2

About (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one

(E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one (PubChem CID 6063176) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one
PubChem CID6063176
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name(E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)n1cccn1
InChIInChI=1S/C12H10N2O/c15-12(14-10-4-9-13-14)8-7-11-5-2-1-3-6-11/h1-10H/b8-7+
InChIKeyYMNOOBWWDQCLRP-BQYQJAHWSA-N
XLogP2.24
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one (CID 6063176) is (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one is O=C(/C=C/c1ccccc1)n1cccn1.
What is the InChIKey of (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one?
The InChIKey is YMNOOBWWDQCLRP-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H10N2O/c15-12(14-10-4-9-13-14)8-7-11-5-2-1-3-6-11/h1-10H/b8-7+.
What are the key properties of (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one?
(E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one has a molecular weight of 198.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-pyrazol-1-ylprop-2-en-1-one is sourced from PubChem (CID 6063176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).