1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone

C12H14BrN3O — CID 79107466

IUPAC1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2c(Br)c(C)nn2C)c1
InChIInChI=1S/C12H14BrN3O/c1-8-12(13)11(15(3)14-8)7-16-5-4-10(6-16)9(2)17/h4-6H,7H2,1-3H3
InChIKeyTVPDUCIYYCDSDL-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.54
Rot. Bonds3

About 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone

1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone (PubChem CID 79107466) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone
PubChem CID79107466
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2c(Br)c(C)nn2C)c1
InChIInChI=1S/C12H14BrN3O/c1-8-12(13)11(15(3)14-8)7-16-5-4-10(6-16)9(2)17/h4-6H,7H2,1-3H3
InChIKeyTVPDUCIYYCDSDL-UHFFFAOYSA-N
XLogP2.54
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405511
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098629
1-[1-[(1-methylindazol-3-yl)methyl]pyrrol-3-yl]ethanone
CID 79106510
1-(1-propylpyrrol-3-yl)ethanone
CID 15439782
2-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazol-4-yl]acetic acid
CID 107461479
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
CID 66408998
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79097692
1-[1-[(3,4-dimethylphenyl)methyl]pyrrol-3-yl]ethanone
CID 79107037
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797116
1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 79106608
1-[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105296
1-[1-[(4-aminophenyl)methyl]pyrrol-3-yl]ethanone
CID 84750947

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone (CID 79107466) is 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone is CC(=O)c1ccn(Cc2c(Br)c(C)nn2C)c1.
What is the InChIKey of 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone?
The InChIKey is TVPDUCIYYCDSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8-12(13)11(15(3)14-8)7-16-5-4-10(6-16)9(2)17/h4-6H,7H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone?
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone has a molecular weight of 296.17 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 79107466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).