2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde

C13H14N2O — CID 66099113

IUPAC2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
SMILESCCn1ncc(-c2ccccc2C=O)c1C
InChIInChI=1S/C13H14N2O/c1-3-15-10(2)13(8-14-15)12-7-5-4-6-11(12)9-16/h4-9H,3H2,1-2H3
InChIKeyIUCDILDLRJEUMX-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.69
Rot. Bonds3

About 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde

2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde (PubChem CID 66099113) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
PubChem CID66099113
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
SMILESCCn1ncc(-c2ccccc2C=O)c1C
InChIInChI=1S/C13H14N2O/c1-3-15-10(2)13(8-14-15)12-7-5-4-6-11(12)9-16/h4-9H,3H2,1-2H3
InChIKeyIUCDILDLRJEUMX-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 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde?
The IUPAC name of 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde (CID 66099113) is 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde.
What is the SMILES notation for 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde?
The canonical SMILES for 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde is CCn1ncc(-c2ccccc2C=O)c1C.
What is the InChIKey of 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde?
The InChIKey is IUCDILDLRJEUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-3-15-10(2)13(8-14-15)12-7-5-4-6-11(12)9-16/h4-9H,3H2,1-2H3.
What are the key properties of 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde?
2-(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 2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde is sourced from PubChem (CID 66099113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).