3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde

C13H12F2N2O2 — CID 116801875

IUPAC3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde
SMILESCC(C)n1cc(Oc2c(F)cc(C=O)cc2F)cn1
InChIInChI=1S/C13H12F2N2O2/c1-8(2)17-6-10(5-16-17)19-13-11(14)3-9(7-18)4-12(13)15/h3-8H,1-2H3
InChIKeyDENPJHMGDSNREJ-UHFFFAOYSA-N
MW266.25 g/mol
LogP3.35
Rot. Bonds4

About 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde

3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde (PubChem CID 116801875) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde
PubChem CID116801875
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde
SMILESCC(C)n1cc(Oc2c(F)cc(C=O)cc2F)cn1
InChIInChI=1S/C13H12F2N2O2/c1-8(2)17-6-10(5-16-17)19-13-11(14)3-9(7-18)4-12(13)15/h3-8H,1-2H3
InChIKeyDENPJHMGDSNREJ-UHFFFAOYSA-N
XLogP3.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide
CID 51088650
2-Pyrazol-1-yl-1-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 20041498
3-Fluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde
CID 116792952
3,5-Difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde
CID 116792953
4-(1-Ethylpyrazol-4-yl)oxy-3,5-difluorobenzaldehyde
CID 116801825
3,5-Difluoro-4-(1-propylpyrazol-4-yl)oxybenzaldehyde
CID 116801850
[3,5-Difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]methanol
CID 116802003
2-(4-Fluoropyrazol-1-yl)-1-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 118080421
4-[1-(1-Ethoxyethyl)pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde
CID 118685924
3,5-Difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]oxybenzaldehyde
CID 118685926
3,5-difluoro-4-(1H-pyrazol-4-yloxy)benzaldehyde
CID 118686116
4-[1-[Bromo(difluoro)methyl]pyrazol-4-yl]oxy-3,5-difluorobenzaldehyde
CID 118686186

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde?
The IUPAC name of 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde (CID 116801875) is 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde?
The canonical SMILES for 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde is CC(C)n1cc(Oc2c(F)cc(C=O)cc2F)cn1.
What is the InChIKey of 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde?
The InChIKey is DENPJHMGDSNREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-8(2)17-6-10(5-16-17)19-13-11(14)3-9(7-18)4-12(13)15/h3-8H,1-2H3.
What are the key properties of 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde?
3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde has a molecular weight of 266.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1-propan-2-ylpyrazol-4-yl)oxybenzaldehyde is sourced from PubChem (CID 116801875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).