5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine

C25H29N7O3S — CID 122179847

IUPAC5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIInChI=1S/C25H29N7O3S/c1-5-35-22-11-10-20(36(33,34)31-14-12-30(4)13-15-31)16-21(22)24-26-23-18(3)29-32(25(23)28-27-24)19-8-6-17(2)7-9-19/h6-11,16H,5,12-15H2,1-4H3
InChIKeyCYHQRHAWKLTJOW-UHFFFAOYSA-N
MW507.62 g/mol
LogP2.83
Rot. Bonds6

About 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine

5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine (PubChem CID 122179847) has the molecular formula C25H29N7O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine.

Molecular Properties

Compound Name5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine
PubChem CID122179847
Molecular FormulaC25H29N7O3S
Molecular Weight507.62 g/mol
Exact Mass507.21
IUPAC Name5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIInChI=1S/C25H29N7O3S/c1-5-35-22-11-10-20(36(33,34)31-14-12-30(4)13-15-31)16-21(22)24-26-23-18(3)29-32(25(23)28-27-24)19-8-6-17(2)7-9-19/h6-11,16H,5,12-15H2,1-4H3
InChIKeyCYHQRHAWKLTJOW-UHFFFAOYSA-N
XLogP2.83
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine?
The IUPAC name of 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine (CID 122179847) is 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine.
What is the SMILES notation for 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine?
The canonical SMILES for 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1.
What is the InChIKey of 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine?
The InChIKey is CYHQRHAWKLTJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3S/c1-5-35-22-11-10-20(36(33,34)31-14-12-30(4)13-15-31)16-21(22)24-26-23-18(3)29-32(25(23)28-27-24)19-8-6-17(2)7-9-19/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine?
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine has a molecular weight of 507.62 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methyl-1-(4-methylphenyl)pyrazolo[4,5-e][1,2,4]triazine is sourced from PubChem (CID 122179847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).