1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde

C13H16BrN3O — CID 66408142

IUPAC1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
SMILESCCc1nn(CC)c(Cn2ccc(C=O)c2)c1Br
InChIInChI=1S/C13H16BrN3O/c1-3-11-13(14)12(17(4-2)15-11)8-16-6-5-10(7-16)9-18/h5-7,9H,3-4,8H2,1-2H3
InChIKeyVLBYAZWHWYDWMY-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.89
Rot. Bonds5

About 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde (PubChem CID 66408142) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
PubChem CID66408142
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
SMILESCCc1nn(CC)c(Cn2ccc(C=O)c2)c1Br
InChIInChI=1S/C13H16BrN3O/c1-3-11-13(14)12(17(4-2)15-11)8-16-6-5-10(7-16)9-18/h5-7,9H,3-4,8H2,1-2H3
InChIKeyVLBYAZWHWYDWMY-UHFFFAOYSA-N
XLogP2.89
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66406718
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107233054
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-amine
CID 79543366
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanamine
CID 79102418
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098629
1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde
CID 66408789
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde
CID 115955823
1-[1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-ol
CID 79105296
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]triazol-4-yl]ethanamine
CID 114419561
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581952
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-5-(methylamino)pyridazin-3-one
CID 103218806
1-[(1-butan-2-ylpyrazol-3-yl)methyl]pyrrole-3-carbaldehyde
CID 66407696

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde?
The IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde (CID 66408142) is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde is CCc1nn(CC)c(Cn2ccc(C=O)c2)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde?
The InChIKey is VLBYAZWHWYDWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-11-13(14)12(17(4-2)15-11)8-16-6-5-10(7-16)9-18/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde?
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde has a molecular weight of 310.19 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrole-3-carbaldehyde is sourced from PubChem (CID 66408142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).