4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde

C13H14N2O — CID 66099115

IUPAC4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
SMILESCCn1ncc(-c2ccc(C=O)cc2)c1C
InChIInChI=1S/C13H14N2O/c1-3-15-10(2)13(8-14-15)12-6-4-11(9-16)5-7-12/h4-9H,3H2,1-2H3
InChIKeyFLKGCQFXCHQZOB-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.69
Rot. Bonds3

About 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde

4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde (PubChem CID 66099115) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
PubChem CID66099115
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
SMILESCCn1ncc(-c2ccc(C=O)cc2)c1C
InChIInChI=1S/C13H14N2O/c1-3-15-10(2)13(8-14-15)12-6-4-11(9-16)5-7-12/h4-9H,3H2,1-2H3
InChIKeyFLKGCQFXCHQZOB-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'}

Analyze 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde (CID 66099115) is 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde is CCn1ncc(-c2ccc(C=O)cc2)c1C.
What is the InChIKey of 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde?
The InChIKey is FLKGCQFXCHQZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-3-15-10(2)13(8-14-15)12-6-4-11(9-16)5-7-12/h4-9H,3H2,1-2H3.
What are the key properties of 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde?
4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde 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 4-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 66099115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).