3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one

C19H14N2O — CID 102179259

IUPAC3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one
SMILESCn1ncc(-c2ccccc2)c1C#CC(=O)c1ccccc1
InChIInChI=1S/C19H14N2O/c1-21-18(12-13-19(22)16-10-6-3-7-11-16)17(14-20-21)15-8-4-2-5-9-15/h2-11,14H,1H3
InChIKeyKVTBQMPIXQVGBF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.32
Rot. Bonds2

About 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one

3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one (PubChem CID 102179259) has the molecular formula C19H14N2O and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one
PubChem CID102179259
Molecular FormulaC19H14N2O
Molecular Weight286.33 g/mol
Exact Mass286.11
IUPAC Name3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one
SMILESCn1ncc(-c2ccccc2)c1C#CC(=O)c1ccccc1
InChIInChI=1S/C19H14N2O/c1-21-18(12-13-19(22)16-10-6-3-7-11-16)17(14-20-21)15-8-4-2-5-9-15/h2-11,14H,1H3
InChIKeyKVTBQMPIXQVGBF-UHFFFAOYSA-N
XLogP3.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one?
The IUPAC name of 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one (CID 102179259) is 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one.
What is the SMILES notation for 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one?
The canonical SMILES for 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one is Cn1ncc(-c2ccccc2)c1C#CC(=O)c1ccccc1.
What is the InChIKey of 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one?
The InChIKey is KVTBQMPIXQVGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O/c1-21-18(12-13-19(22)16-10-6-3-7-11-16)17(14-20-21)15-8-4-2-5-9-15/h2-11,14H,1H3.
What are the key properties of 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one?
3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one has a molecular weight of 286.33 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-phenylpyrazol-5-yl)-1-phenylprop-2-yn-1-one is sourced from PubChem (CID 102179259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).