5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine

C20H27N7O3S — CID 118728500

IUPAC5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12
InChIInChI=1S/C20H27N7O3S/c1-4-6-16-18-20(26(3)25-16)24-23-19(22-18)15-13-14(7-8-17(15)30-5-2)31(28,29)27-11-9-21-10-12-27/h7-8,13,21H,4-6,9-12H2,1-3H3
InChIKeyQDCZQQGALKMLMF-UHFFFAOYSA-N
MW445.55 g/mol
LogP1.37
Rot. Bonds7

About 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine

5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine (PubChem CID 118728500) has the molecular formula C20H27N7O3S and a molecular weight of 445.55 g/mol. Its IUPAC name is 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine.

Molecular Properties

Compound Name5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine
PubChem CID118728500
Molecular FormulaC20H27N7O3S
Molecular Weight445.55 g/mol
Exact Mass445.19
IUPAC Name5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12
InChIInChI=1S/C20H27N7O3S/c1-4-6-16-18-20(26(3)25-16)24-23-19(22-18)15-13-14(7-8-17(15)30-5-2)31(28,29)27-11-9-21-10-12-27/h7-8,13,21H,4-6,9-12H2,1-3H3
InChIKeyQDCZQQGALKMLMF-UHFFFAOYSA-N
XLogP1.37
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine?
The IUPAC name of 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine (CID 118728500) is 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine.
What is the SMILES notation for 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine?
The canonical SMILES for 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine is CCCc1nn(C)c2nnc(-c3cc(S(=O)(=O)N4CCNCC4)ccc3OCC)nc12.
What is the InChIKey of 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine?
The InChIKey is QDCZQQGALKMLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3S/c1-4-6-16-18-20(26(3)25-16)24-23-19(22-18)15-13-14(7-8-17(15)30-5-2)31(28,29)27-11-9-21-10-12-27/h7-8,13,21H,4-6,9-12H2,1-3H3.
What are the key properties of 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine?
5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine has a molecular weight of 445.55 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine is sourced from PubChem (CID 118728500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).