5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine

C18H22N6O3S — CID 90675937

IUPAC5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C18H22N6O3S/c1-4-27-15-8-7-13(28(25,26)24-9-5-6-10-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyGGYXTPXLKRXQEC-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.92
Rot. Bonds5

About 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine

5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine (PubChem CID 90675937) has the molecular formula C18H22N6O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine.

Molecular Properties

Compound Name5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
PubChem CID90675937
Molecular FormulaC18H22N6O3S
Molecular Weight402.48 g/mol
Exact Mass402.15
IUPAC Name5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C18H22N6O3S/c1-4-27-15-8-7-13(28(25,26)24-9-5-6-10-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyGGYXTPXLKRXQEC-UHFFFAOYSA-N
XLogP1.92
TPSA103.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-Ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine
CID 72543811
5-[2-Ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675933
5-(2-Ethoxy-5-piperazin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675934
4-[3-(1,3-Dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxyphenyl]sulfonylmorpholine
CID 90675935
5-(2-Ethoxy-5-piperidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675936
5-[5-(1,4-Diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675938
N-(2-aminoethyl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
CID 90675939
3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 90675940
3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 90675941
3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxy-N,N-diethylbenzenesulfonamide
CID 118722001
5-(2-Ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propylpyrazolo[4,5-e][1,2,4]triazine
CID 118728500
N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-(1,3-dimethylpyrazolo[4,5-e][1,2,4]triazin-5-yl)-4-ethoxybenzenesulfonamide
CID 118728501

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The IUPAC name of 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine (CID 90675937) is 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine.
What is the SMILES notation for 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The canonical SMILES for 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine is CCOc1ccc(S(=O)(=O)N2CCCC2)cc1-c1nnc2c(n1)c(C)nn2C.
What is the InChIKey of 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The InChIKey is GGYXTPXLKRXQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3S/c1-4-27-15-8-7-13(28(25,26)24-9-5-6-10-24)11-14(15)17-19-16-12(2)22-23(3)18(16)21-20-17/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine has a molecular weight of 402.48 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine is sourced from PubChem (CID 90675937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).