1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one

C13H16N2O — CID 136572486

IUPAC1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cncc(C)c1
InChIInChI=1S/C13H16N2O/c1-3-13(16)15-6-4-5-12(15)11-7-10(2)8-14-9-11/h3,7-9,12H,1,4-6H2,2H3
InChIKeyBKRMUFOJKAUPTQ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.24
Rot. Bonds2

About 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 136572486) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID136572486
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cncc(C)c1
InChIInChI=1S/C13H16N2O/c1-3-13(16)15-6-4-5-12(15)11-7-10(2)8-14-9-11/h3,7-9,12H,1,4-6H2,2H3
InChIKeyBKRMUFOJKAUPTQ-UHFFFAOYSA-N
XLogP2.24
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-quinolin-3-ylpyrrolidin-1-yl)prop-2-en-1-one
CID 51346071
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 60949572
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
1-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 123326617
N-(5-methylhexan-2-yl)-4-(1-prop-2-enoylpyrrolidin-2-yl)benzamide
CID 166422286
1-[2-(furan-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 51346068
(E)-4-oxo-4-(2-pyridin-3-ylpyrrolidin-1-yl)but-2-enoic acid
CID 43578410
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71355613
N-(5-cyano-1,3-thiazol-2-yl)-2-(3,5-dimethylphenyl)pyrrolidine-1-carboxamide
CID 166280871
N-(5-methyl-3-pyridinyl)-2-oxo-2-(2-pyridin-4-ylpiperidin-1-yl)acetamide
CID 177382925
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 136572486) is 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1cncc(C)c1.
What is the InChIKey of 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BKRMUFOJKAUPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-13(16)15-6-4-5-12(15)11-7-10(2)8-14-9-11/h3,7-9,12H,1,4-6H2,2H3.
What are the key properties of 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methyl-3-pyridinyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 136572486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).