3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde

C11H8F2N2O2 — CID 116792953

IUPAC3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde
SMILESCn1cc(Oc2c(F)cc(C=O)cc2F)cn1
InChIInChI=1S/C11H8F2N2O2/c1-15-5-8(4-14-15)17-11-9(12)2-7(6-16)3-10(11)13/h2-6H,1H3
InChIKeyLLKAWKFHMSOOIT-UHFFFAOYSA-N
MW238.19 g/mol
LogP2.30
Rot. Bonds3

About 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde

3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde (PubChem CID 116792953) has the molecular formula C11H8F2N2O2 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde
PubChem CID116792953
Molecular FormulaC11H8F2N2O2
Molecular Weight238.19 g/mol
Exact Mass238.06
IUPAC Name3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde
SMILESCn1cc(Oc2c(F)cc(C=O)cc2F)cn1
InChIInChI=1S/C11H8F2N2O2/c1-15-5-8(4-14-15)17-11-9(12)2-7(6-16)3-10(11)13/h2-6H,1H3
InChIKeyLLKAWKFHMSOOIT-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 52.30
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

1-(4-(2-hydroxy-3-(1H-pyrazol-1-yl)propoxy)phenyl)propan-1-one
CID 6499771
[1-(Difluoromethyl)pyrazol-4-yl] 3,5-diethoxybenzoate
CID 69094560
4-[(3,5-Difluoro-4-methylphenoxy)methyl]-1-methylpyrazole
CID 90368719
[3,5-Difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methanol
CID 113564587
3-Fluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde
CID 116792952
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)oxybenzaldehyde
CID 116801875
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

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde?
The IUPAC name of 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde (CID 116792953) is 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde?
The canonical SMILES for 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde is Cn1cc(Oc2c(F)cc(C=O)cc2F)cn1.
What is the InChIKey of 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde?
The InChIKey is LLKAWKFHMSOOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2/c1-15-5-8(4-14-15)17-11-9(12)2-7(6-16)3-10(11)13/h2-6H,1H3.
What are the key properties of 3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde?
3,5-difluoro-4-(1-methylpyrazol-4-yl)oxybenzaldehyde has a molecular weight of 238.19 g/mol, XLogP of 2.30, 3 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-methylpyrazol-4-yl)oxybenzaldehyde is sourced from PubChem (CID 116792953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).