2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one

C15H21N3O — CID 79108001

IUPAC2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(Cc2cncn2C(C)C)c1
InChIInChI=1S/C15H21N3O/c1-11(2)15(19)13-5-6-17(8-13)9-14-7-16-10-18(14)12(3)4/h5-8,10-12H,9H2,1-4H3
InChIKeyWMYVYZYVJKLTBT-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.15
Rot. Bonds5

About 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one

2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79108001) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79108001
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCC(C)C(=O)c1ccn(Cc2cncn2C(C)C)c1
InChIInChI=1S/C15H21N3O/c1-11(2)15(19)13-5-6-17(8-13)9-14-7-16-10-18(14)12(3)4/h5-8,10-12H,9H2,1-4H3
InChIKeyWMYVYZYVJKLTBT-UHFFFAOYSA-N
XLogP3.15
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
CID 114038908
2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 107045406
1-(3-propan-2-ylimidazol-4-yl)propan-2-one
CID 83873505
N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109417
1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79103169
1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098419
1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79097506
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109317
2-methyl-1-[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79109764
1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108153

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one (CID 79108001) is 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one is CC(C)C(=O)c1ccn(Cc2cncn2C(C)C)c1.
What is the InChIKey of 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is WMYVYZYVJKLTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11(2)15(19)13-5-6-17(8-13)9-14-7-16-10-18(14)12(3)4/h5-8,10-12H,9H2,1-4H3.
What are the key properties of 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 259.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79108001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).