1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde

C14H15FN2O3 — CID 81042197

IUPAC1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2cc(OC)c(OC)cc2F)n1
InChIInChI=1S/C14H15FN2O3/c1-4-17-7-9(8-18)14(16-17)10-5-12(19-2)13(20-3)6-11(10)15/h5-8H,4H2,1-3H3
InChIKeyFECQZPXLQNJUJP-UHFFFAOYSA-N
MW278.28 g/mol
LogP2.54
Rot. Bonds5

About 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde

1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde (PubChem CID 81042197) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde
PubChem CID81042197
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde
SMILESCCn1cc(C=O)c(-c2cc(OC)c(OC)cc2F)n1
InChIInChI=1S/C14H15FN2O3/c1-4-17-7-9(8-18)14(16-17)10-5-12(19-2)13(20-3)6-11(10)15/h5-8H,4H2,1-3H3
InChIKeyFECQZPXLQNJUJP-UHFFFAOYSA-N
XLogP2.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde (CID 81042197) is 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde is CCn1cc(C=O)c(-c2cc(OC)c(OC)cc2F)n1.
What is the InChIKey of 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde?
The InChIKey is FECQZPXLQNJUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-4-17-7-9(8-18)14(16-17)10-5-12(19-2)13(20-3)6-11(10)15/h5-8H,4H2,1-3H3.
What are the key properties of 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde?
1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde has a molecular weight of 278.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-fluoro-4,5-dimethoxyphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 81042197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).