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

C12H15N3O — CID 79098419

IUPAC1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2cncn2C)c1
InChIInChI=1S/C12H15N3O/c1-3-12(16)10-4-5-15(7-10)8-11-6-13-9-14(11)2/h4-7,9H,3,8H2,1-2H3
InChIKeyRNVDBSKEVPHLGR-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.86
Rot. Bonds4

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

1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79098419) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79098419
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2cncn2C)c1
InChIInChI=1S/C12H15N3O/c1-3-12(16)10-4-5-15(7-10)8-11-6-13-9-14(11)2/h4-7,9H,3,8H2,1-2H3
InChIKeyRNVDBSKEVPHLGR-UHFFFAOYSA-N
XLogP1.86
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79103169
1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098304
1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-1-one
CID 79098182
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098629
1-[1-[(2,6-dichlorophenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098872
2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79108001
N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405543
2-methyl-1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 79097821
1-[1-[2-(2-methylpyrazol-3-yl)ethyl]pyrrol-3-yl]propan-1-one
CID 103005392
1-[1-(2-methylprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79098631
N-ethyl-N-methyl-2-(3-propanoylpyrrol-1-yl)acetamide
CID 79099192
1-[1-(2,3-dichloroprop-2-enyl)pyrrol-3-yl]propan-1-one
CID 79172884

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one (CID 79098419) is 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2cncn2C)c1.
What is the InChIKey of 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is RNVDBSKEVPHLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-3-12(16)10-4-5-15(7-10)8-11-6-13-9-14(11)2/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 217.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).