3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde

C13H22N2O2 — CID 104649581

IUPAC3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde
SMILESCCc1nn(CCCCOC)c(CC)c1C=O
InChIInChI=1S/C13H22N2O2/c1-4-12-11(10-16)13(5-2)15(14-12)8-6-7-9-17-3/h10H,4-9H2,1-3H3
InChIKeySZFVNLSPFKKLED-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.25
Rot. Bonds8

About 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde

3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde (PubChem CID 104649581) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde
PubChem CID104649581
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde
SMILESCCc1nn(CCCCOC)c(CC)c1C=O
InChIInChI=1S/C13H22N2O2/c1-4-12-11(10-16)13(5-2)15(14-12)8-6-7-9-17-3/h10H,4-9H2,1-3H3
InChIKeySZFVNLSPFKKLED-UHFFFAOYSA-N
XLogP2.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde (CID 104649581) is 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde is CCc1nn(CCCCOC)c(CC)c1C=O.
What is the InChIKey of 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde?
The InChIKey is SZFVNLSPFKKLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-12-11(10-16)13(5-2)15(14-12)8-6-7-9-17-3/h10H,4-9H2,1-3H3.
What are the key properties of 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde?
3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde has a molecular weight of 238.33 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-(4-methoxybutyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 104649581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).