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

C17H17ClN4O3 — CID 90183282

IUPAC8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
SMILESCCCOc1cc(-c2c(C)nn3c(C)c(C(=O)O)nnc23)ccc1Cl
InChIInChI=1S/C17H17ClN4O3/c1-4-7-25-13-8-11(5-6-12(13)18)14-9(2)21-22-10(3)15(17(23)24)19-20-16(14)22/h5-6,8H,4,7H2,1-3H3,(H,23,24)
InChIKeyOXOXEGXXMLTQKU-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.55
Rot. Bonds5

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

8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid (PubChem CID 90183282) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
PubChem CID90183282
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
SMILESCCCOc1cc(-c2c(C)nn3c(C)c(C(=O)O)nnc23)ccc1Cl
InChIInChI=1S/C17H17ClN4O3/c1-4-7-25-13-8-11(5-6-12(13)18)14-9(2)21-22-10(3)15(17(23)24)19-20-16(14)22/h5-6,8H,4,7H2,1-3H3,(H,23,24)
InChIKeyOXOXEGXXMLTQKU-UHFFFAOYSA-N
XLogP3.55
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?
The IUPAC name of 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid (CID 90183282) is 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid.
What is the SMILES notation for 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?
The canonical SMILES for 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid is CCCOc1cc(-c2c(C)nn3c(C)c(C(=O)O)nnc23)ccc1Cl.
What is the InChIKey of 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?
The InChIKey is OXOXEGXXMLTQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-4-7-25-13-8-11(5-6-12(13)18)14-9(2)21-22-10(3)15(17(23)24)19-20-16(14)22/h5-6,8H,4,7H2,1-3H3,(H,23,24).
What are the key properties of 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid?
8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid has a molecular weight of 360.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-3-propoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid is sourced from PubChem (CID 90183282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).