4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde

C13H13FN2O — CID 54910083

IUPAC4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
SMILESCc1nn(C)c(C)c1-c1cc(C=O)ccc1F
InChIInChI=1S/C13H13FN2O/c1-8-13(9(2)16(3)15-8)11-6-10(7-17)4-5-12(11)14/h4-7H,1-3H3
InChIKeyWYDIVUZZRKLGRE-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.66
Rot. Bonds2

About 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde

4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde (PubChem CID 54910083) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
PubChem CID54910083
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
SMILESCc1nn(C)c(C)c1-c1cc(C=O)ccc1F
InChIInChI=1S/C13H13FN2O/c1-8-13(9(2)16(3)15-8)11-6-10(7-17)4-5-12(11)14/h4-7H,1-3H3
InChIKeyWYDIVUZZRKLGRE-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde (CID 54910083) is 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde is Cc1nn(C)c(C)c1-c1cc(C=O)ccc1F.
What is the InChIKey of 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde?
The InChIKey is WYDIVUZZRKLGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-8-13(9(2)16(3)15-8)11-6-10(7-17)4-5-12(11)14/h4-7H,1-3H3.
What are the key properties of 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde?
4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde has a molecular weight of 232.26 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 54910083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).