3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde

C13H14N2O — CID 105408142

IUPAC3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde
SMILESCCn1nccc1-c1cc(C=O)ccc1C
InChIInChI=1S/C13H14N2O/c1-3-15-13(6-7-14-15)12-8-11(9-16)5-4-10(12)2/h4-9H,3H2,1-2H3
InChIKeyGELQVMHLSSMYQV-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.69
Rot. Bonds3

About 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde

3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde (PubChem CID 105408142) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde.

Molecular Properties

Compound Name3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde
PubChem CID105408142
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde
SMILESCCn1nccc1-c1cc(C=O)ccc1C
InChIInChI=1S/C13H14N2O/c1-3-15-13(6-7-14-15)12-8-11(9-16)5-4-10(12)2/h4-9H,3H2,1-2H3
InChIKeyGELQVMHLSSMYQV-UHFFFAOYSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.69
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-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde?
The IUPAC name of 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde (CID 105408142) is 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde.
What is the SMILES notation for 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde?
The canonical SMILES for 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde is CCn1nccc1-c1cc(C=O)ccc1C.
What is the InChIKey of 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde?
The InChIKey is GELQVMHLSSMYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-3-15-13(6-7-14-15)12-8-11(9-16)5-4-10(12)2/h4-9H,3H2,1-2H3.
What are the key properties of 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde?
3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde has a molecular weight of 214.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpyrazol-3-yl)-4-methylbenzaldehyde is sourced from PubChem (CID 105408142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).