4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde

C11H5BrF4N2O2 — CID 118686186

IUPAC4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(Oc2cnn(C(F)(F)Br)c2)c(F)c1
InChIInChI=1S/C11H5BrF4N2O2/c12-11(15,16)18-4-7(3-17-18)20-10-8(13)1-6(5-19)2-9(10)14/h1-5H
InChIKeyOBTKBKSMLPHEQV-UHFFFAOYSA-N
MW353.07 g/mol
LogP3.67
Rot. Bonds4

About 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde

4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde (PubChem CID 118686186) has the molecular formula C11H5BrF4N2O2 and a molecular weight of 353.07 g/mol. Its IUPAC name is 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde
PubChem CID118686186
Molecular FormulaC11H5BrF4N2O2
Molecular Weight353.07 g/mol
Exact Mass351.95
IUPAC Name4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(Oc2cnn(C(F)(F)Br)c2)c(F)c1
InChIInChI=1S/C11H5BrF4N2O2/c12-11(15,16)18-4-7(3-17-18)20-10-8(13)1-6(5-19)2-9(10)14/h1-5H
InChIKeyOBTKBKSMLPHEQV-UHFFFAOYSA-N
XLogP3.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.07
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde?
The IUPAC name of 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde (CID 118686186) is 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde is O=Cc1cc(F)c(Oc2cnn(C(F)(F)Br)c2)c(F)c1.
What is the InChIKey of 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde?
The InChIKey is OBTKBKSMLPHEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF4N2O2/c12-11(15,16)18-4-7(3-17-18)20-10-8(13)1-6(5-19)2-9(10)14/h1-5H.
What are the key properties of 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde?
4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde has a molecular weight of 353.07 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde is sourced from PubChem (CID 118686186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).