3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one

C16H19NO — CID 63750151

IUPAC3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
SMILESCCC(C)C(C(=O)c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C16H19NO/c1-3-12(2)15(13-8-5-4-6-9-13)16(18)14-10-7-11-17-14/h4-12,15,17H,3H2,1-2H3
InChIKeyNWAGOAIPXUPVMN-UHFFFAOYSA-N
MW241.33 g/mol
LogP4.03
Rot. Bonds5

About 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one

3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one (PubChem CID 63750151) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
PubChem CID63750151
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
SMILESCCC(C)C(C(=O)c1ccc[nH]1)c1ccccc1
InChIInChI=1S/C16H19NO/c1-3-12(2)15(13-8-5-4-6-9-13)16(18)14-10-7-11-17-14/h4-12,15,17H,3H2,1-2H3
InChIKeyNWAGOAIPXUPVMN-UHFFFAOYSA-N
XLogP4.03
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(cyclopenten-1-yl)-3-methyl-2-phenylpentan-1-one
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5-methyl-4-phenylhept-1-yn-3-one
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1-(5-ethylfuran-2-yl)-3-methyl-2-phenylpentan-1-one
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1-(4-bromo-1-methylpyrazol-5-yl)-3-methyl-2-phenylpentan-1-one
CID 115814890
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
1-(3,5-dimethylthiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 81156104
1-(3-chlorothiophen-2-yl)-3-methyl-2-phenylpentan-1-one
CID 80530061
1-(2,3-dihydrofuran-5-yl)-3-methyl-2-phenylpentan-1-one
CID 102652750
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CID 80532609

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one?
The IUPAC name of 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one (CID 63750151) is 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one?
The canonical SMILES for 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one is CCC(C)C(C(=O)c1ccc[nH]1)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one?
The InChIKey is NWAGOAIPXUPVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-3-12(2)15(13-8-5-4-6-9-13)16(18)14-10-7-11-17-14/h4-12,15,17H,3H2,1-2H3.
What are the key properties of 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one?
3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one has a molecular weight of 241.33 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one is sourced from PubChem (CID 63750151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).