3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde

C15H16N2O2 — CID 66232962

IUPAC3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccc3c(c2)COC3)n1
InChIInChI=1S/C15H16N2O2/c1-10(2)17-6-14(7-18)15(16-17)11-3-4-12-8-19-9-13(12)5-11/h3-7,10H,8-9H2,1-2H3
InChIKeyCJCBMKKBKQZLKZ-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.97
Rot. Bonds3

About 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde

3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde (PubChem CID 66232962) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde
PubChem CID66232962
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde
SMILESCC(C)n1cc(C=O)c(-c2ccc3c(c2)COC3)n1
InChIInChI=1S/C15H16N2O2/c1-10(2)17-6-14(7-18)15(16-17)11-3-4-12-8-19-9-13(12)5-11/h3-7,10H,8-9H2,1-2H3
InChIKeyCJCBMKKBKQZLKZ-UHFFFAOYSA-N
XLogP2.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-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-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde (CID 66232962) is 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde is CC(C)n1cc(C=O)c(-c2ccc3c(c2)COC3)n1.
What is the InChIKey of 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde?
The InChIKey is CJCBMKKBKQZLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10(2)17-6-14(7-18)15(16-17)11-3-4-12-8-19-9-13(12)5-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde?
3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde has a molecular weight of 256.30 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydro-2-benzofuran-5-yl)-1-propan-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 66232962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).