3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde

C14H13F3N2O2 — CID 79827267

IUPAC3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccc(F)cc2OC(F)F)n1
InChIInChI=1S/C14H13F3N2O2/c1-8(2)19-6-9(7-20)13(18-19)11-4-3-10(15)5-12(11)21-14(16)17/h3-8,14H,1-2H3
InChIKeyIALIIZPDNVIZER-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde

3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 79827267) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID79827267
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccc(F)cc2OC(F)F)n1
InChIInChI=1S/C14H13F3N2O2/c1-8(2)19-6-9(7-20)13(18-19)11-4-3-10(15)5-12(11)21-14(16)17/h3-8,14H,1-2H3
InChIKeyIALIIZPDNVIZER-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde (CID 79827267) is 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)n1cc(C=O)c(-c2ccc(F)cc2OC(F)F)n1.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is IALIIZPDNVIZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(2)19-6-9(7-20)13(18-19)11-4-3-10(15)5-12(11)21-14(16)17/h3-8,14H,1-2H3.
What are the key properties of 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde?
3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 298.26 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-4-fluorophenyl]-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 79827267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).