3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde

C13H13FN2O2 — CID 138567220

IUPAC3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde
SMILESCOc1ccc(-c2nn(C)c(C=O)c2C)c(F)c1
InChIInChI=1S/C13H13FN2O2/c1-8-12(7-17)16(2)15-13(8)10-5-4-9(18-3)6-11(10)14/h4-7H,1-3H3
InChIKeyGLAPFZRTXPTAJW-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.36
Rot. Bonds3

About 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde

3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde (PubChem CID 138567220) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde
PubChem CID138567220
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde
SMILESCOc1ccc(-c2nn(C)c(C=O)c2C)c(F)c1
InChIInChI=1S/C13H13FN2O2/c1-8-12(7-17)16(2)15-13(8)10-5-4-9(18-3)6-11(10)14/h4-7H,1-3H3
InChIKeyGLAPFZRTXPTAJW-UHFFFAOYSA-N
XLogP2.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.36
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-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde?
The IUPAC name of 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde (CID 138567220) is 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde?
The canonical SMILES for 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde is COc1ccc(-c2nn(C)c(C=O)c2C)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde?
The InChIKey is GLAPFZRTXPTAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8-12(7-17)16(2)15-13(8)10-5-4-9(18-3)6-11(10)14/h4-7H,1-3H3.
What are the key properties of 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde?
3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde has a molecular weight of 248.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methoxyphenyl)-1,4-dimethylpyrazole-5-carbaldehyde is sourced from PubChem (CID 138567220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).