3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde

C13H13FN2O — CID 66021851

IUPAC3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde
SMILESCCn1cc(-c2cc(C=O)ccc2F)c(C)n1
InChIInChI=1S/C13H13FN2O/c1-3-16-7-12(9(2)15-16)11-6-10(8-17)4-5-13(11)14/h4-8H,3H2,1-2H3
InChIKeyPIJUKCOJKQTBOT-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.83
Rot. Bonds3

About 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde

3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde (PubChem CID 66021851) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde
PubChem CID66021851
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde
SMILESCCn1cc(-c2cc(C=O)ccc2F)c(C)n1
InChIInChI=1S/C13H13FN2O/c1-3-16-7-12(9(2)15-16)11-6-10(8-17)4-5-13(11)14/h4-8H,3H2,1-2H3
InChIKeyPIJUKCOJKQTBOT-UHFFFAOYSA-N
XLogP2.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.83
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 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde (CID 66021851) is 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde is CCn1cc(-c2cc(C=O)ccc2F)c(C)n1.
What is the InChIKey of 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde?
The InChIKey is PIJUKCOJKQTBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c1-3-16-7-12(9(2)15-16)11-6-10(8-17)4-5-13(11)14/h4-8H,3H2,1-2H3.
What are the key properties of 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde?
3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde has a molecular weight of 232.26 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methylpyrazol-4-yl)-4-fluorobenzaldehyde is sourced from PubChem (CID 66021851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).