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

C13H12N2O2 — CID 66232952

IUPAC3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(-c2ccc3c(c2)COC3)n1
InChIInChI=1S/C13H12N2O2/c1-15-5-12(6-16)13(14-15)9-2-3-10-7-17-8-11(10)4-9/h2-6H,7-8H2,1H3
InChIKeySSFFJJIPZFSXBL-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.93
Rot. Bonds2

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

3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 66232952) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde
PubChem CID66232952
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(-c2ccc3c(c2)COC3)n1
InChIInChI=1S/C13H12N2O2/c1-15-5-12(6-16)13(14-15)9-2-3-10-7-17-8-11(10)4-9/h2-6H,7-8H2,1H3
InChIKeySSFFJJIPZFSXBL-UHFFFAOYSA-N
XLogP1.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.93
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-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde (CID 66232952) is 3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde is Cn1cc(C=O)c(-c2ccc3c(c2)COC3)n1.
What is the InChIKey of 3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is SSFFJJIPZFSXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-15-5-12(6-16)13(14-15)9-2-3-10-7-17-8-11(10)4-9/h2-6H,7-8H2,1H3.
What are the key properties of 3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde?
3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 228.25 g/mol, XLogP of 1.93, 2 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-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 66232952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).