3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde

C11H7F3N2O3 — CID 171067042

IUPAC3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(Oc2cn[nH]c2)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)19-9-2-7(6-17)1-8(3-9)18-10-4-15-16-5-10/h1-6H,(H,15,16)
InChIKeyZJCYYYMSWSUREA-UHFFFAOYSA-N
MW272.18 g/mol
LogP2.91
Rot. Bonds4

About 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde

3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde (PubChem CID 171067042) has the molecular formula C11H7F3N2O3 and a molecular weight of 272.18 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde
PubChem CID171067042
Molecular FormulaC11H7F3N2O3
Molecular Weight272.18 g/mol
Exact Mass272.04
IUPAC Name3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(Oc2cn[nH]c2)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H7F3N2O3/c12-11(13,14)19-9-2-7(6-17)1-8(3-9)18-10-4-15-16-5-10/h1-6H,(H,15,16)
InChIKeyZJCYYYMSWSUREA-UHFFFAOYSA-N
XLogP2.91
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-difluoro-4-(1H-pyrazol-4-yloxy)benzaldehyde
CID 118686116
4-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-1H-pyrazole
CID 145630796
3-fluoro-5-(1H-pyrazol-4-yloxy)benzaldehyde
CID 171067208
3-chloro-5-(1H-pyrazol-4-yloxy)benzaldehyde
CID 171067092
4-((1H-Pyrazol-4-yl)oxy)benzaldehyde
CID 115017445
3-(1H-pyrazol-4-yloxy)benzaldehyde
CID 115017446
2-(1H-pyrazol-4-yloxy)benzaldehyde
CID 115017447
3-[(5-methyl-1H-pyrazol-4-yl)oxy]benzaldehyde
CID 115022509
1-[3-(1H-pyrazol-4-yloxy)phenyl]ethanone
CID 115022510

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde (CID 171067042) is 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(Oc2cn[nH]c2)cc(OC(F)(F)F)c1.
What is the InChIKey of 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is ZJCYYYMSWSUREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O3/c12-11(13,14)19-9-2-7(6-17)1-8(3-9)18-10-4-15-16-5-10/h1-6H,(H,15,16).
What are the key properties of 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde?
3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 272.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yloxy)-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 171067042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).