3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one

C16H19NO — CID 116825640

IUPAC3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one
SMILESCc1cc(C)c(C(=O)C#CN2CCCC2)cc1C
InChIInChI=1S/C16H19NO/c1-12-10-14(3)15(11-13(12)2)16(18)6-9-17-7-4-5-8-17/h10-11H,4-5,7-8H2,1-3H3
InChIKeyLFZJLZXCOMDCCB-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.85
Rot. Bonds1

About 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one

3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one (PubChem CID 116825640) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one
PubChem CID116825640
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one
SMILESCc1cc(C)c(C(=O)C#CN2CCCC2)cc1C
InChIInChI=1S/C16H19NO/c1-12-10-14(3)15(11-13(12)2)16(18)6-9-17-7-4-5-8-17/h10-11H,4-5,7-8H2,1-3H3
InChIKeyLFZJLZXCOMDCCB-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825668
1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825742
1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825595
1-(3-fluoro-4-methoxyphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825716
1-(5-bromo-2-methylphenyl)-3-morpholin-4-ylprop-2-yn-1-one
CID 116825831
1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825635
1-naphthalen-1-yl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825775
1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825888
3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 116830773
1-(2-bromo-4,5-dimethylphenyl)-2-pyrrolidin-1-ylethanone
CID 83988263
cyclobutyl-(2,4,5-trimethylphenyl)methanone
CID 64989834

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one?
The IUPAC name of 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one (CID 116825640) is 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one?
The canonical SMILES for 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one is Cc1cc(C)c(C(=O)C#CN2CCCC2)cc1C.
What is the InChIKey of 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one?
The InChIKey is LFZJLZXCOMDCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12-10-14(3)15(11-13(12)2)16(18)6-9-17-7-4-5-8-17/h10-11H,4-5,7-8H2,1-3H3.
What are the key properties of 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one?
3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one has a molecular weight of 241.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 116825640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).