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

C15H17FN2O3 — CID 81042479

IUPAC3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2cc(OC)c(OC)cc2F)n1
InChIInChI=1S/C15H17FN2O3/c1-4-5-18-8-10(9-19)15(17-18)11-6-13(20-2)14(21-3)7-12(11)16/h6-9H,4-5H2,1-3H3
InChIKeyVBBYZQMODQPOJW-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.93
Rot. Bonds6

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

3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 81042479) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
PubChem CID81042479
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2cc(OC)c(OC)cc2F)n1
InChIInChI=1S/C15H17FN2O3/c1-4-5-18-8-10(9-19)15(17-18)11-6-13(20-2)14(21-3)7-12(11)16/h6-9H,4-5H2,1-3H3
InChIKeyVBBYZQMODQPOJW-UHFFFAOYSA-N
XLogP2.93
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.93
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 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde (CID 81042479) is 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(-c2cc(OC)c(OC)cc2F)n1.
What is the InChIKey of 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is VBBYZQMODQPOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-4-5-18-8-10(9-19)15(17-18)11-6-13(20-2)14(21-3)7-12(11)16/h6-9H,4-5H2,1-3H3.
What are the key properties of 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde?
3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 292.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,5-dimethoxyphenyl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 81042479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).