3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde

C14H13F3N2O2 — CID 156788464

IUPAC3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde
SMILESCCc1cc(Oc2c(C=O)c(C(F)F)nn2C)ccc1F
InChIInChI=1S/C14H13F3N2O2/c1-3-8-6-9(4-5-11(8)15)21-14-10(7-20)12(13(16)17)18-19(14)2/h4-7,13H,3H2,1-2H3
InChIKeyGVQYWSCOVGIEMT-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.66
Rot. Bonds5

About 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde

3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde (PubChem CID 156788464) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde
PubChem CID156788464
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde
SMILESCCc1cc(Oc2c(C=O)c(C(F)F)nn2C)ccc1F
InChIInChI=1S/C14H13F3N2O2/c1-3-8-6-9(4-5-11(8)15)21-14-10(7-20)12(13(16)17)18-19(14)2/h4-7,13H,3H2,1-2H3
InChIKeyGVQYWSCOVGIEMT-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde (CID 156788464) is 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde is CCc1cc(Oc2c(C=O)c(C(F)F)nn2C)ccc1F.
What is the InChIKey of 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is GVQYWSCOVGIEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-3-8-6-9(4-5-11(8)15)21-14-10(7-20)12(13(16)17)18-19(14)2/h4-7,13H,3H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde?
3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 298.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(3-ethyl-4-fluorophenoxy)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 156788464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).