3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid

C12H10N2O4 — CID 117367294

IUPAC3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3c2OCCO3)n[nH]1
InChIInChI=1S/C12H10N2O4/c15-12(16)9-6-8(13-14-9)7-2-1-3-10-11(7)18-5-4-17-10/h1-3,6H,4-5H2,(H,13,14)(H,15,16)
InChIKeyXWFXHAZITUQMOS-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.55
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117367294) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117367294
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3c2OCCO3)n[nH]1
InChIInChI=1S/C12H10N2O4/c15-12(16)9-6-8(13-14-9)7-2-1-3-10-11(7)18-5-4-17-10/h1-3,6H,4-5H2,(H,13,14)(H,15,16)
InChIKeyXWFXHAZITUQMOS-UHFFFAOYSA-N
XLogP1.55
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117404383
3-[2-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117395889
3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117401126
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazole-5-carboxylic acid
CID 117404393
3-(2-methyl-2,3-dihydro-1-benzofuran-4-yl)-1H-pyrazole-5-carboxylic acid
CID 117362233
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-yl)quinoline-4-carboxylic acid
CID 3674997
3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 136997983
3-(2-methyl-3,4-dihydro-2H-chromen-8-yl)-1H-pyrazole-5-carboxylic acid
CID 115003504
3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117449628
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 117471857
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid (CID 117367294) is 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cccc3c2OCCO3)n[nH]1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is XWFXHAZITUQMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-12(16)9-6-8(13-14-9)7-2-1-3-10-11(7)18-5-4-17-10/h1-3,6H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117367294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).