8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid

C63H55Cl2N15O14 — CID 159399765

About 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid

8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid (PubChem CID 159399765) has the molecular formula C63H55Cl2N15O14 and a molecular weight of 1317.13 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;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid
• PubChem CID: 159399765
• Molecular Formula: C63H55Cl2N15O14
• Molecular Weight: 1317.13 g/mol
• Exact Mass: 1315.34
• IUPAC Name: 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid
• SMILES: CC1=NC2C(C)=C(C(=O)O)N=NC2=C1c1ccc2c(c1)OCCO2.CCOc1cc(-c2c(C)nn3c(C)c(C(=O)O)nnc23)ccc1Cl.COc1cc(-c2c(C)nn3c(C)c(C(=O)O)nnc23)ccc1Cl.Cc1nn2c(C)c(C(=O)O)nnc2c1-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O4.C16H15ClN4O3.C15H13ClN4O3.C15H12N4O4/c1-8-14-16(20-19-15(8)17(21)22)13(9(2)18-14)10-3-4-11-12(7-10)24-6-5-23-11;1-4-24-12-7-10(5-6-11(12)17)13-8(2)20-21-9(3)14(16(22)23)18-19-15(13)21;1-7-12(9-4-5-10(16)11(6-9)23-3)14-18-17-13(15(21)22)8(2)20(14)19-7;1-7-12(9-3-4-10-11(5-9)23-6-22-10)14-17-16-13(15(20)21)8(2)19(14)18-7/h3-4,7,14H,5-6H2,1-2H3,(H,21,22);5-7H,4H2,1-3H3,(H,22,23);4-6H,1-3H3,(H,21,22);3-5H,6H2,1-2H3,(H,20,21)
• InChIKey: LNENIIWPYKBBOD-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 370.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.13
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-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;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid (CID 159399765) is 8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-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;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-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;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid is CC1=NC2C(C)=C(C(=O)O)N=NC2=C1c1ccc2c(c1)OCCO2.CCOc1cc(-c2c(C)nn3c(C)c(C(=O)O)nnc23)ccc1Cl.COc1cc(-c2c(C)nn3c(C)c(C(=O)O)nnc23)ccc1Cl.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;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid?

The InChIKey is LNENIIWPYKBBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4.C16H15ClN4O3.C15H13ClN4O3.C15H12N4O4/c1-8-14-16(20-19-15(8)17(21)22)13(9(2)18-14)10-3-4-11-12(7-10)24-6-5-23-11;1-4-24-12-7-10(5-6-11(12)17)13-8(2)20-21-9(3)14(16(22)23)18-19-15(13)21;1-7-12(9-4-5-10(16)11(6-9)23-3)14-18-17-13(15(21)22)8(2)20(14)19-7;1-7-12(9-3-4-10-11(5-9)23-6-22-10)14-17-16-13(15(20)21)8(2)19(14)18-7/h3-4,7,14H,5-6H2,1-2H3,(H,21,22);5-7H,4H2,1-3H3,(H,22,23);4-6H,1-3H3,(H,21,22);3-5H,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-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid?

8-(1,3-benzodioxol-5-yl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid has a molecular weight of 1317.13 g/mol, XLogP of 10.60, 11 rotatable bonds, 4 hydrogen bond donors, and 25 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;8-(4-chloro-3-ethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;8-(4-chloro-3-methoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid;7-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6-dimethyl-4aH-pyrrolo[3,2-c]pyridazine-3-carboxylic acid is sourced from PubChem (CID 159399765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).