3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde

C13H11BrF2N2O2 — CID 104653628

IUPAC3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2cc(Br)ccc2OC(F)F)n1
InChIInChI=1S/C13H11BrF2N2O2/c1-2-18-6-8(7-19)12(17-18)10-5-9(14)3-4-11(10)20-13(15)16/h3-7,13H,2H2,1H3
InChIKeyUHVIHXNURNYTPR-UHFFFAOYSA-N
MW345.14 g/mol
LogP3.75
Rot. Bonds5

About 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde

3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde (PubChem CID 104653628) has the molecular formula C13H11BrF2N2O2 and a molecular weight of 345.14 g/mol. Its IUPAC name is 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde
PubChem CID104653628
Molecular FormulaC13H11BrF2N2O2
Molecular Weight345.14 g/mol
Exact Mass344.00
IUPAC Name3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2cc(Br)ccc2OC(F)F)n1
InChIInChI=1S/C13H11BrF2N2O2/c1-2-18-6-8(7-19)12(17-18)10-5-9(14)3-4-11(10)20-13(15)16/h3-7,13H,2H2,1H3
InChIKeyUHVIHXNURNYTPR-UHFFFAOYSA-N
XLogP3.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 53.75
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-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde (CID 104653628) is 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde is CCn1cc(C=O)c(-c2cc(Br)ccc2OC(F)F)n1.
What is the InChIKey of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde?
The InChIKey is UHVIHXNURNYTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O2/c1-2-18-6-8(7-19)12(17-18)10-5-9(14)3-4-11(10)20-13(15)16/h3-7,13H,2H2,1H3.
What are the key properties of 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde?
3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde has a molecular weight of 345.14 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(difluoromethoxy)phenyl]-1-ethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 104653628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).