1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

C14H19N3O — CID 79108153

IUPAC1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCCn1ccnc1Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C14H19N3O/c1-4-17-8-6-15-13(17)10-16-7-5-12(9-16)14(18)11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyZKNHVDLIQANDDP-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.59
Rot. Bonds5

About 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one

1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (PubChem CID 79108153) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
PubChem CID79108153
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
SMILESCCn1ccnc1Cn1ccc(C(=O)C(C)C)c1
InChIInChI=1S/C14H19N3O/c1-4-17-8-6-15-13(17)10-16-7-5-12(9-16)14(18)11(2)3/h5-9,11H,4,10H2,1-3H3
InChIKeyZKNHVDLIQANDDP-UHFFFAOYSA-N
XLogP2.59
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109925
N-[1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79099161
cyclopropyl-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]methanamine
CID 79103302
2-methyl-1-[1-(quinolin-8-ylmethyl)pyrrol-3-yl]propan-1-one
CID 79108258
1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid
CID 106717050
2-methyl-1-[1-[(1-methyltriazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 107045406
1-[1-(2-hydroxypropyl)pyrrol-3-yl]-2-methylpropan-1-one
CID 79097506
1-(1-ethylimidazol-2-yl)-3,4-dimethylpentan-2-one
CID 115783502
2-methyl-1-[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79107999
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109445
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79109317
2-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79108001

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one (CID 79108153) is 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is CCn1ccnc1Cn1ccc(C(=O)C(C)C)c1.
What is the InChIKey of 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
The InChIKey is ZKNHVDLIQANDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-17-8-6-15-13(17)10-16-7-5-12(9-16)14(18)11(2)3/h5-9,11H,4,10H2,1-3H3.
What are the key properties of 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one?
1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one has a molecular weight of 245.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 79108153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).