3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

C13H12N2O5 — CID 98019837

IUPAC3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCc1cc2c(cc1-c1[nH][nH]c(=O)c1C(=O)O)OCCO2
InChIInChI=1S/C13H12N2O5/c1-6-4-8-9(20-3-2-19-8)5-7(6)11-10(13(17)18)12(16)15-14-11/h4-5H,2-3H2,1H3,(H,17,18)(H2,14,15,16)
InChIKeyGYJJVDHNYJNNMK-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.15
Rot. Bonds2

About 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid

3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (PubChem CID 98019837) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
PubChem CID98019837
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
SMILESCc1cc2c(cc1-c1[nH][nH]c(=O)c1C(=O)O)OCCO2
InChIInChI=1S/C13H12N2O5/c1-6-4-8-9(20-3-2-19-8)5-7(6)11-10(13(17)18)12(16)15-14-11/h4-5H,2-3H2,1H3,(H,17,18)(H2,14,15,16)
InChIKeyGYJJVDHNYJNNMK-UHFFFAOYSA-N
XLogP1.15
TPSA104.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid (CID 98019837) is 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is Cc1cc2c(cc1-c1[nH][nH]c(=O)c1C(=O)O)OCCO2.
What is the InChIKey of 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
The InChIKey is GYJJVDHNYJNNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-6-4-8-9(20-3-2-19-8)5-7(6)11-10(13(17)18)12(16)15-14-11/h4-5H,2-3H2,1H3,(H,17,18)(H2,14,15,16).
What are the key properties of 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid?
3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 98019837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).