3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde

C14H18N2O2 — CID 61270936

IUPAC3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde
SMILESCCC(CC)n1cc(C=O)c(-c2ccc(C)o2)n1
InChIInChI=1S/C14H18N2O2/c1-4-12(5-2)16-8-11(9-17)14(15-16)13-7-6-10(3)18-13/h6-9,12H,4-5H2,1-3H3
InChIKeyCCMBEVBCVQGJPQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.63
Rot. Bonds5

About 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde

3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde (PubChem CID 61270936) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde
PubChem CID61270936
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde
SMILESCCC(CC)n1cc(C=O)c(-c2ccc(C)o2)n1
InChIInChI=1S/C14H18N2O2/c1-4-12(5-2)16-8-11(9-17)14(15-16)13-7-6-10(3)18-13/h6-9,12H,4-5H2,1-3H3
InChIKeyCCMBEVBCVQGJPQ-UHFFFAOYSA-N
XLogP3.63
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde 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 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde (CID 61270936) is 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde is CCC(CC)n1cc(C=O)c(-c2ccc(C)o2)n1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
The InChIKey is CCMBEVBCVQGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-12(5-2)16-8-11(9-17)14(15-16)13-7-6-10(3)18-13/h6-9,12H,4-5H2,1-3H3.
What are the key properties of 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde?
3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde has a molecular weight of 246.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-1-pentan-3-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61270936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).