5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine

C19H25N7O3S — CID 90675938

IUPAC5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C19H25N7O3S/c1-4-29-16-7-6-14(30(27,28)26-10-5-8-20-9-11-26)12-15(16)18-21-17-13(2)24-25(3)19(17)23-22-18/h6-7,12,20H,4-5,8-11H2,1-3H3
InChIKeyQZCILLNIARLUIC-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.12
Rot. Bonds5

About 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine

5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine (PubChem CID 90675938) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine.

Molecular Properties

Compound Name5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
PubChem CID90675938
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Name5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1-c1nnc2c(n1)c(C)nn2C
InChIInChI=1S/C19H25N7O3S/c1-4-29-16-7-6-14(30(27,28)26-10-5-8-20-9-11-26)12-15(16)18-21-17-13(2)24-25(3)19(17)23-22-18/h6-7,12,20H,4-5,8-11H2,1-3H3
InChIKeyQZCILLNIARLUIC-UHFFFAOYSA-N
XLogP1.12
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(2-Ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine
CID 90675937
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-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The IUPAC name of 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine (CID 90675938) is 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine.
What is the SMILES notation for 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The canonical SMILES for 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine is CCOc1ccc(S(=O)(=O)N2CCCNCC2)cc1-c1nnc2c(n1)c(C)nn2C.
What is the InChIKey of 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
The InChIKey is QZCILLNIARLUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-4-29-16-7-6-14(30(27,28)26-10-5-8-20-9-11-26)12-15(16)18-21-17-13(2)24-25(3)19(17)23-22-18/h6-7,12,20H,4-5,8-11H2,1-3H3.
What are the key properties of 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine?
5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine has a molecular weight of 431.52 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,4-diazepan-1-ylsulfonyl)-2-ethoxyphenyl]-1,3-dimethylpyrazolo[4,5-e][1,2,4]triazine is sourced from PubChem (CID 90675938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).