1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine

C24H26ClN7O3S — CID 122179854

IUPAC1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN7O3S/c1-4-35-21-10-9-19(36(33,34)31-13-11-30(3)12-14-31)15-20(21)23-26-22-16(2)29-32(24(22)28-27-23)18-7-5-17(25)6-8-18/h5-10,15H,4,11-14H2,1-3H3
InChIKeyYXOGKIQQUJWBKL-UHFFFAOYSA-N
MW528.04 g/mol
LogP3.17
Rot. Bonds6

About 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine

1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine (PubChem CID 122179854) has the molecular formula C24H26ClN7O3S and a molecular weight of 528.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine
PubChem CID122179854
Molecular FormulaC24H26ClN7O3S
Molecular Weight528.04 g/mol
Exact Mass527.15
IUPAC Name1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN7O3S/c1-4-35-21-10-9-19(36(33,34)31-13-11-30(3)12-14-31)15-20(21)23-26-22-16(2)29-32(24(22)28-27-23)18-7-5-17(25)6-8-18/h5-10,15H,4,11-14H2,1-3H3
InChIKeyYXOGKIQQUJWBKL-UHFFFAOYSA-N
XLogP3.17
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.04
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(1,7-dimethyl-3-propylpyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonyl chloride;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1,7-dimethyl-3-propylpyrazolo[4,3-d]pyrimidine;molecular iodine;triiodide
CID 160952192
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5,7-dimethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135515575
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-6-oxido-3-propylpyrazolo[4,5-d]pyrimidin-7-one
CID 87356709
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
6-deuterio-3-(1,1-dideuteriopropyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 25217086
4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride;2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;1-methylpiperazine
CID 165009107
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-methyl-3H-purino[9,8-a]pyridin-4-one
CID 135964421
butanedioic acid;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135545942
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3H-quinazolin-4-one
CID 135710760
1-amino-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 154631360
7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
CID 90972117
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;2-hydroxypropanoic acid
CID 135474472

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine?
The IUPAC name of 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine (CID 122179854) is 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine?
The canonical SMILES for 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine?
The InChIKey is YXOGKIQQUJWBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O3S/c1-4-35-21-10-9-19(36(33,34)31-13-11-30(3)12-14-31)15-20(21)23-26-22-16(2)29-32(24(22)28-27-23)18-7-5-17(25)6-8-18/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine?
1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine has a molecular weight of 528.04 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine is sourced from PubChem (CID 122179854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).