3-(3-bromo-4-pyrazol-1-ylphenyl)propanal

C12H11BrN2O — CID 117447367

IUPAC3-(3-bromo-4-pyrazol-1-ylphenyl)propanal
SMILESO=CCCc1ccc(-n2cccn2)c(Br)c1
InChIInChI=1S/C12H11BrN2O/c13-11-9-10(3-1-8-16)4-5-12(11)15-7-2-6-14-15/h2,4-9H,1,3H2
InChIKeyLKBZNEKXQOONKE-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.77
Rot. Bonds4

About 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal

3-(3-bromo-4-pyrazol-1-ylphenyl)propanal (PubChem CID 117447367) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal.

Molecular Properties

Compound Name3-(3-bromo-4-pyrazol-1-ylphenyl)propanal
PubChem CID117447367
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name3-(3-bromo-4-pyrazol-1-ylphenyl)propanal
SMILESO=CCCc1ccc(-n2cccn2)c(Br)c1
InChIInChI=1S/C12H11BrN2O/c13-11-9-10(3-1-8-16)4-5-12(11)15-7-2-6-14-15/h2,4-9H,1,3H2
InChIKeyLKBZNEKXQOONKE-UHFFFAOYSA-N
XLogP2.77
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.77
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

2-(3-bromo-4-pyrazol-1-ylphenyl)ethanol
CID 117420980
3-(3-bromo-4-pyrazol-1-ylphenyl)propan-1-ol
CID 117451056
3-[3-bromo-4-(difluoromethyl)phenyl]propanal
CID 117411661
1-[2-(bromomethyl)-4-methylphenyl]pyrazole
CID 106765702
1-(2-bromo-5-methylphenyl)pyrazole
CID 130121317
1-[2,3,4-tri(pyrazol-1-yl)phenyl]pyrazole
CID 101467101
2-[(3-bromo-4-pyrazol-1-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168575912
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methylethanamine
CID 117451108
N-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]hydroxylamine
CID 117295562
1-[5-bromo-2-(chloromethyl)phenyl]pyrazole
CID 43365163
N-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 43275370
2-amino-4-(3-bromo-4-pyrazol-1-ylphenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394720

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal?
The IUPAC name of 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal (CID 117447367) is 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal.
What is the SMILES notation for 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal?
The canonical SMILES for 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal is O=CCCc1ccc(-n2cccn2)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal?
The InChIKey is LKBZNEKXQOONKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c13-11-9-10(3-1-8-16)4-5-12(11)15-7-2-6-14-15/h2,4-9H,1,3H2.
What are the key properties of 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal?
3-(3-bromo-4-pyrazol-1-ylphenyl)propanal has a molecular weight of 279.14 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-pyrazol-1-ylphenyl)propanal is sourced from PubChem (CID 117447367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).