1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde

C15H16BrFN2O — CID 82696887

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde
SMILESCCc1nn(Cc2ccc(Br)cc2F)c(CC)c1C=O
InChIInChI=1S/C15H16BrFN2O/c1-3-14-12(9-20)15(4-2)19(18-14)8-10-5-6-11(16)7-13(10)17/h5-7,9H,3-4,8H2,1-2H3
InChIKeyDDIIOUHXVWNOJM-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.77
Rot. Bonds5

About 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde

1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde (PubChem CID 82696887) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde
PubChem CID82696887
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde
SMILESCCc1nn(Cc2ccc(Br)cc2F)c(CC)c1C=O
InChIInChI=1S/C15H16BrFN2O/c1-3-14-12(9-20)15(4-2)19(18-14)8-10-5-6-11(16)7-13(10)17/h5-7,9H,3-4,8H2,1-2H3
InChIKeyDDIIOUHXVWNOJM-UHFFFAOYSA-N
XLogP3.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542917
3-[(4-bromo-2-fluorophenyl)methyl]-5-ethyl-2-propylimidazole-4-carbaldehyde
CID 10089402
3,5-dibromo-1-[(4-bromo-2-fluorophenyl)methyl]-1,2,4-triazole
CID 50999593
1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde
CID 63276748
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
2-[(4-bromo-2-fluorophenyl)methyl]-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 103223623
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
1-[2-(dimethylamino)ethyl]-3,5-diethylpyrazole-4-carbaldehyde
CID 107430951
1-(4-bromo-2-fluorophenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 64681971
1-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 62730540
2-(4-bromo-2-fluorophenyl)acetaldehyde
CID 28875384
N-[(4-bromo-2-fluorophenyl)methyl]ethanamine;ethane
CID 143672674

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde (CID 82696887) is 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde is CCc1nn(Cc2ccc(Br)cc2F)c(CC)c1C=O.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde?
The InChIKey is DDIIOUHXVWNOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c1-3-14-12(9-20)15(4-2)19(18-14)8-10-5-6-11(16)7-13(10)17/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde?
1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde has a molecular weight of 339.21 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 82696887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).