4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde

C11H5BrF4N2O2 — CID 137424081

IUPAC4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde
SMILESO=Cc1c(F)cc(Oc2cn[nH]c2C(F)(F)Br)cc1F
InChIInChI=1S/C11H5BrF4N2O2/c12-11(15,16)10-9(3-17-18-10)20-5-1-7(13)6(4-19)8(14)2-5/h1-4H,(H,17,18)
InChIKeyYDOMVZHVOQBYOJ-UHFFFAOYSA-N
MW353.07 g/mol
LogP3.74
Rot. Bonds4

About 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde

4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde (PubChem CID 137424081) has the molecular formula C11H5BrF4N2O2 and a molecular weight of 353.07 g/mol. Its IUPAC name is 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde
PubChem CID137424081
Molecular FormulaC11H5BrF4N2O2
Molecular Weight353.07 g/mol
Exact Mass351.95
IUPAC Name4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde
SMILESO=Cc1c(F)cc(Oc2cn[nH]c2C(F)(F)Br)cc1F
InChIInChI=1S/C11H5BrF4N2O2/c12-11(15,16)10-9(3-17-18-10)20-5-1-7(13)6(4-19)8(14)2-5/h1-4H,(H,17,18)
InChIKeyYDOMVZHVOQBYOJ-UHFFFAOYSA-N
XLogP3.74
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-4-(1H-pyrazol-4-yloxy)benzaldehyde
CID 118686116
3-fluoro-5-(1H-pyrazol-4-yloxy)benzaldehyde
CID 171067208
5-[4-(2,2,2-trifluoroethoxy)phenyl]-1H-pyrazole-4-carbaldehyde
CID 61690205
1-[4-[(4-bromo-1H-pyrazol-5-yl)methoxy]phenyl]butan-1-one
CID 68724421
(4-formylphenyl) 1H-pyrazole-5-carboxylate
CID 175086003
4-((1H-Pyrazol-4-yl)oxy)benzaldehyde
CID 115017445
4-[(5-methyl-1H-pyrazol-4-yl)oxy]benzaldehyde
CID 115022507
3-[(5-methyl-1H-pyrazol-4-yl)oxy]benzaldehyde
CID 115022509
2-[(5-methyl-1H-pyrazol-4-yl)oxy]benzaldehyde
CID 115022511
1-[4-[(5-methyl-1H-pyrazol-4-yl)oxy]phenyl]ethanone
CID 115029520

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde?
The IUPAC name of 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde (CID 137424081) is 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde.
What is the SMILES notation for 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde?
The canonical SMILES for 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde is O=Cc1c(F)cc(Oc2cn[nH]c2C(F)(F)Br)cc1F.
What is the InChIKey of 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde?
The InChIKey is YDOMVZHVOQBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF4N2O2/c12-11(15,16)10-9(3-17-18-10)20-5-1-7(13)6(4-19)8(14)2-5/h1-4H,(H,17,18).
What are the key properties of 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde?
4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde has a molecular weight of 353.07 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[bromo(difluoro)methyl]-1H-pyrazol-4-yl]oxy]-2,6-difluorobenzaldehyde is sourced from PubChem (CID 137424081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).