2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine

C17H20N4 — CID 141314240

IUPAC2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine
SMILESCn1cc(C#Cc2ccc(C3CNC(C)(C)C3)nc2)cn1
InChIInChI=1S/C17H20N4/c1-17(2)8-15(11-19-17)16-7-6-13(9-18-16)4-5-14-10-20-21(3)12-14/h6-7,9-10,12,15,19H,8,11H2,1-3H3
InChIKeyRPBVWPWPUMMRES-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.07
Rot. Bonds1

About 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine

2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine (PubChem CID 141314240) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine.

Molecular Properties

Compound Name2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine
PubChem CID141314240
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine
SMILESCn1cc(C#Cc2ccc(C3CNC(C)(C)C3)nc2)cn1
InChIInChI=1S/C17H20N4/c1-17(2)8-15(11-19-17)16-7-6-13(9-18-16)4-5-14-10-20-21(3)12-14/h6-7,9-10,12,15,19H,8,11H2,1-3H3
InChIKeyRPBVWPWPUMMRES-UHFFFAOYSA-N
XLogP2.07
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine?
The IUPAC name of 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine (CID 141314240) is 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine.
What is the SMILES notation for 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine?
The canonical SMILES for 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine is Cn1cc(C#Cc2ccc(C3CNC(C)(C)C3)nc2)cn1.
What is the InChIKey of 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine?
The InChIKey is RPBVWPWPUMMRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-17(2)8-15(11-19-17)16-7-6-13(9-18-16)4-5-14-10-20-21(3)12-14/h6-7,9-10,12,15,19H,8,11H2,1-3H3.
What are the key properties of 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine?
2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine has a molecular weight of 280.38 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylpyrrolidin-3-yl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]pyridine is sourced from PubChem (CID 141314240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).