8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid

C15H12N4O4 — CID 90183153

IUPAC8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
SMILESCc1nn2c(C)c(C(=O)O)nnc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N4O4/c1-7-12(9-3-4-10-11(5-9)23-6-22-10)14-17-16-13(15(20)21)8(2)19(14)18-7/h3-5H,6H2,1-2H3,(H,20,21)
InChIKeyBOENZYVOKMUDTD-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.84
Rot. Bonds2

About 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid

8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid (PubChem CID 90183153) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
PubChem CID90183153
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC Name8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
SMILESCc1nn2c(C)c(C(=O)O)nnc2c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C15H12N4O4/c1-7-12(9-3-4-10-11(5-9)23-6-22-10)14-17-16-13(15(20)21)8(2)19(14)18-7/h3-5H,6H2,1-2H3,(H,20,21)
InChIKeyBOENZYVOKMUDTD-UHFFFAOYSA-N
XLogP1.84
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid (CID 90183153) is 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid is Cc1nn2c(C)c(C(=O)O)nnc2c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?
The InChIKey is BOENZYVOKMUDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c1-7-12(9-3-4-10-11(5-9)23-6-22-10)14-17-16-13(15(20)21)8(2)19(14)18-7/h3-5H,6H2,1-2H3,(H,20,21).
What are the key properties of 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?
8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid is sourced from PubChem (CID 90183153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).