2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine

C18H19N3 — CID 152538841

IUPAC2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine
SMILESCC1(C)CCN(c2ccc(C#Cc3ccccc3)cn2)N1
InChIInChI=1S/C18H19N3/c1-18(2)12-13-21(20-18)17-11-10-16(14-19-17)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,20H,12-13H2,1-2H3
InChIKeyYLCLEQISBJHXDZ-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.97
Rot. Bonds1

About 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine

2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine (PubChem CID 152538841) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine.

Molecular Properties

Compound Name2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine
PubChem CID152538841
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine
SMILESCC1(C)CCN(c2ccc(C#Cc3ccccc3)cn2)N1
InChIInChI=1S/C18H19N3/c1-18(2)12-13-21(20-18)17-11-10-16(14-19-17)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,20H,12-13H2,1-2H3
InChIKeyYLCLEQISBJHXDZ-UHFFFAOYSA-N
XLogP2.97
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one
CID 53493228
5-(1,1-difluoroethyl)-5-methyl-2-[5-(2-phenylethynyl)-2-pyridinyl]pyrazolidin-3-one
CID 149195244
5,5-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
9-[5-(2-phenylethynyl)-2-pyridinyl]-6,9-diazaspiro[4.5]decan-8-ol
CID 163533521
4,4-dimethyl-1-[5-(2-phenylethynyl)-2-pyridinyl]piperidin-2-one;7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one
CID 162124787
(5S)-5-hydroxy-6,6-dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazinan-2-one
CID 67437322
N,N-dimethyl-5-(2-phenylethynyl)pyridin-2-amine
CID 58483730
1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
CID 58464032
(3aR,6aS)-1-methyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d]imidazol-2-one
CID 58464137
6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one;6-[5-[2-(4-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
CID 160777512
(4S)-4-tert-butyl-3-methyl-1-[5-(2-phenylethynyl)-2-pyridinyl]imidazolidin-2-one
CID 67437318
2-(5-tert-butyl-5-methylpyrrolidin-3-yl)-5-(2-phenylethynyl)pyridine
CID 141314304

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine?
The IUPAC name of 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine (CID 152538841) is 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine.
What is the SMILES notation for 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine?
The canonical SMILES for 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine is CC1(C)CCN(c2ccc(C#Cc3ccccc3)cn2)N1.
What is the InChIKey of 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine?
The InChIKey is YLCLEQISBJHXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-18(2)12-13-21(20-18)17-11-10-16(14-19-17)9-8-15-6-4-3-5-7-15/h3-7,10-11,14,20H,12-13H2,1-2H3.
What are the key properties of 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine?
2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine has a molecular weight of 277.37 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpyrazolidin-1-yl)-5-(2-phenylethynyl)pyridine is sourced from PubChem (CID 152538841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).