1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone

C13H12N2O3 — CID 686254

IUPAC1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H12N2O3/c1-8-5-9(2)15(14-8)13(16)10-3-4-11-12(6-10)18-7-17-11/h3-6H,7H2,1-2H3
InChIKeyIXCICYVXWKMZOL-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.92
Rot. Bonds1

About 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone

1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone (PubChem CID 686254) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone
PubChem CID686254
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone
SMILESCc1cc(C)n(C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C13H12N2O3/c1-8-5-9(2)15(14-8)13(16)10-3-4-11-12(6-10)18-7-17-11/h3-6H,7H2,1-2H3
InChIKeyIXCICYVXWKMZOL-UHFFFAOYSA-N
XLogP1.92
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-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 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone (CID 686254) is 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone is Cc1cc(C)n(C(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone?
The InChIKey is IXCICYVXWKMZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-5-9(2)15(14-8)13(16)10-3-4-11-12(6-10)18-7-17-11/h3-6H,7H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone?
1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone has a molecular weight of 244.25 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(3,5-dimethylpyrazol-1-yl)methanone is sourced from PubChem (CID 686254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).