5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one

C19H17F2N3O — CID 149195244

IUPAC5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one
SMILESCC(F)(F)C1(C)CC(=O)N(c2ccc(C#Cc3ccccc3)cn2)N1
InChIInChI=1S/C19H17F2N3O/c1-18(19(2,20)21)12-17(25)24(23-18)16-11-10-15(13-22-16)9-8-14-6-4-3-5-7-14/h3-7,10-11,13,23H,12H2,1-2H3
InChIKeyXDPTXHRRGZVTGG-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.14
Rot. Bonds2

About 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one

5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one (PubChem CID 149195244) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one
PubChem CID149195244
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one
SMILESCC(F)(F)C1(C)CC(=O)N(c2ccc(C#Cc3ccccc3)cn2)N1
InChIInChI=1S/C19H17F2N3O/c1-18(19(2,20)21)12-17(25)24(23-18)16-11-10-15(13-22-16)9-8-14-6-4-3-5-7-14/h3-7,10-11,13,23H,12H2,1-2H3
InChIKeyXDPTXHRRGZVTGG-UHFFFAOYSA-N
XLogP3.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
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 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one?
The IUPAC name of 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one (CID 149195244) is 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one.
What is the SMILES notation for 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one?
The canonical SMILES for 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one is CC(F)(F)C1(C)CC(=O)N(c2ccc(C#Cc3ccccc3)cn2)N1.
What is the InChIKey of 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one?
The InChIKey is XDPTXHRRGZVTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c1-18(19(2,20)21)12-17(25)24(23-18)16-11-10-15(13-22-16)9-8-14-6-4-3-5-7-14/h3-7,10-11,13,23H,12H2,1-2H3.
What are the key properties of 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one?
5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one has a molecular weight of 341.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one is sourced from PubChem (CID 149195244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).