3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde

C16H16N2O2 — CID 115389267

IUPAC3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde
SMILESCCCCn1cc(C=O)c(-c2coc3ccccc23)n1
InChIInChI=1S/C16H16N2O2/c1-2-3-8-18-9-12(10-19)16(17-18)14-11-20-15-7-5-4-6-13(14)15/h4-7,9-11H,2-3,8H2,1H3
InChIKeyBEQDIDUFNAGPJY-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.91
Rot. Bonds5

About 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde

3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde (PubChem CID 115389267) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde
PubChem CID115389267
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde
SMILESCCCCn1cc(C=O)c(-c2coc3ccccc23)n1
InChIInChI=1S/C16H16N2O2/c1-2-3-8-18-9-12(10-19)16(17-18)14-11-20-15-7-5-4-6-13(14)15/h4-7,9-11H,2-3,8H2,1H3
InChIKeyBEQDIDUFNAGPJY-UHFFFAOYSA-N
XLogP3.91
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.91
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-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde (CID 115389267) is 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde is CCCCn1cc(C=O)c(-c2coc3ccccc23)n1.
What is the InChIKey of 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde?
The InChIKey is BEQDIDUFNAGPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-3-8-18-9-12(10-19)16(17-18)14-11-20-15-7-5-4-6-13(14)15/h4-7,9-11H,2-3,8H2,1H3.
What are the key properties of 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde?
3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde has a molecular weight of 268.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-1-butylpyrazole-4-carbaldehyde is sourced from PubChem (CID 115389267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).