3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde

C13H12BrFN2O — CID 81471249

IUPAC3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C13H12BrFN2O/c1-8(2)17-6-9(7-18)13(16-17)11-4-3-10(14)5-12(11)15/h3-8H,1-2H3
InChIKeyGKSCEKGMPREDIG-UHFFFAOYSA-N
MW311.15 g/mol
LogP3.85
Rot. Bonds3

About 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde

3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 81471249) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID81471249
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C13H12BrFN2O/c1-8(2)17-6-9(7-18)13(16-17)11-4-3-10(14)5-12(11)15/h3-8H,1-2H3
InChIKeyGKSCEKGMPREDIG-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 53.85
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

3-(2-bromophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 61266660
3-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 104508678
3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde
CID 79827267
3-(4-bromo-3-methylphenyl)-1-propan-2-ylpyrazole-4-carbaldehyde
CID 112679171
1-propan-2-yl-3-pyridin-4-ylpyrazole-4-carbaldehyde
CID 61266268
3-(5-bromo-3-fluoro-2-pyridinyl)-1-(1-cyclopropylethyl)pyrazole-4-carbaldehyde
CID 114798217
3-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylpyrazole-4-carbaldehyde
CID 81042312
5-amino-3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbonitrile
CID 90075770
3-(4-bromo-2-fluorophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 82970535
2-[4-(4-bromo-2-fluorophenyl)-3-fluorophenyl]propanal
CID 21406740
1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 139674868
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde
CID 104653628

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde (CID 81471249) is 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)n1cc(C=O)c(-c2ccc(Br)cc2F)n1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is GKSCEKGMPREDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-8(2)17-6-9(7-18)13(16-17)11-4-3-10(14)5-12(11)15/h3-8H,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde?
3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 311.15 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 81471249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).