3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde

C13H16N2O2 — CID 106888497

IUPAC3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde
SMILESCCc1nn(C)c(CC)c1-c1ccoc1C=O
InChIInChI=1S/C13H16N2O2/c1-4-10-13(11(5-2)15(3)14-10)9-6-7-17-12(9)8-16/h6-8H,4-5H2,1-3H3
InChIKeyXTRKGISTBCFJKL-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.62
Rot. Bonds4

About 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde

3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde (PubChem CID 106888497) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde
PubChem CID106888497
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde
SMILESCCc1nn(C)c(CC)c1-c1ccoc1C=O
InChIInChI=1S/C13H16N2O2/c1-4-10-13(11(5-2)15(3)14-10)9-6-7-17-12(9)8-16/h6-8H,4-5H2,1-3H3
InChIKeyXTRKGISTBCFJKL-UHFFFAOYSA-N
XLogP2.62
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde?
The IUPAC name of 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde (CID 106888497) is 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde.
What is the SMILES notation for 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde?
The canonical SMILES for 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde is CCc1nn(C)c(CC)c1-c1ccoc1C=O.
What is the InChIKey of 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde?
The InChIKey is XTRKGISTBCFJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-10-13(11(5-2)15(3)14-10)9-6-7-17-12(9)8-16/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde?
3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diethyl-1-methylpyrazol-4-yl)furan-2-carbaldehyde is sourced from PubChem (CID 106888497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).