2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone

C13H12N2O3 — CID 105082292

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2cccc3c2OCCO3)cn1
InChIInChI=1S/C13H12N2O3/c1-15-8-9(7-14-15)12(16)10-3-2-4-11-13(10)18-6-5-17-11/h2-4,7-8H,5-6H2,1H3
InChIKeyOVUDUPWEQOCZIF-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.42
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone

2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone (PubChem CID 105082292) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
PubChem CID105082292
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2cccc3c2OCCO3)cn1
InChIInChI=1S/C13H12N2O3/c1-15-8-9(7-14-15)12(16)10-3-2-4-11-13(10)18-6-5-17-11/h2-4,7-8H,5-6H2,1H3
InChIKeyOVUDUPWEQOCZIF-UHFFFAOYSA-N
XLogP1.42
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone 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 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone (CID 105082292) is 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)c2cccc3c2OCCO3)cn1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone?
The InChIKey is OVUDUPWEQOCZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-15-8-9(7-14-15)12(16)10-3-2-4-11-13(10)18-6-5-17-11/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone has a molecular weight of 244.25 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 105082292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).