1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde

C11H12BrN3O — CID 66408998

IUPAC1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
SMILESCc1nn(C)c(Cn2cccc2C=O)c1Br
InChIInChI=1S/C11H12BrN3O/c1-8-11(12)10(14(2)13-8)6-15-5-3-4-9(15)7-16/h3-5,7H,6H2,1-2H3
InChIKeyYKXJTZMFAFDQQF-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.15
Rot. Bonds3

About 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde

1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde (PubChem CID 66408998) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
PubChem CID66408998
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
SMILESCc1nn(C)c(Cn2cccc2C=O)c1Br
InChIInChI=1S/C11H12BrN3O/c1-8-11(12)10(14(2)13-8)6-15-5-3-4-9(15)7-16/h3-5,7H,6H2,1-2H3
InChIKeyYKXJTZMFAFDQQF-UHFFFAOYSA-N
XLogP2.15
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.15
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

N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66403138
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde
CID 66408783
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbothioamide
CID 114654226
N-[[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methylpropan-2-amine
CID 66402797
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-chloropyrazin-2-one
CID 114561588
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propylimidazol-2-one
CID 80582219
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-4-methylindole
CID 116620154
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-4-carbonitrile
CID 107919198
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-3-propan-2-ylimidazol-2-one
CID 80582240
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-3-yl]ethanone
CID 79107466
[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indol-7-yl]methanol
CID 102912135
1-[(4-chloro-1-methylpyrazol-3-yl)methyl]pyrrole-2-carbaldehyde
CID 130909112

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde (CID 66408998) is 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde is Cc1nn(C)c(Cn2cccc2C=O)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is YKXJTZMFAFDQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-8-11(12)10(14(2)13-8)6-15-5-3-4-9(15)7-16/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde?
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 282.14 g/mol, XLogP of 2.15, 3 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-dimethylpyrazol-5-yl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 66408998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).