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

C41H53ClI5N10O6S2- — CID 160952192

IUPAC3-(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
SMILESCCCc1nn(C)c2c(C)nc(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(C)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.II.I[I-]I
InChIInChI=1S/C23H32N6O3S.C18H21ClN4O3S.I3.I2/c1-6-8-19-21-22(28(5)26-19)16(3)24-23(25-21)18-15-17(9-10-20(18)32-7-2)33(30,31)29-13-11-27(4)12-14-29;1-5-7-14-16-17(23(4)22-14)11(3)20-18(21-16)13-10-12(27(19,24)25)8-9-15(13)26-6-2;1-3-2;1-2/h9-10,15H,6-8,11-14H2,1-5H3;8-10H,5-7H2,1-4H3;;/q;;-1;
InChIKeyKPTYGMPBOCJUOW-UHFFFAOYSA-N
MW1516.05 g/mol
LogP6.79
Rot. Bonds13

About 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

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 (PubChem CID 160952192) has the molecular formula C41H53ClI5N10O6S2- and a molecular weight of 1516.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID160952192
Molecular FormulaC41H53ClI5N10O6S2-
Molecular Weight1516.05 g/mol
Exact Mass1514.85
IUPAC Name3-(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
SMILESCCCc1nn(C)c2c(C)nc(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(C)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.II.I[I-]I
InChIInChI=1S/C23H32N6O3S.C18H21ClN4O3S.I3.I2/c1-6-8-19-21-22(28(5)26-19)16(3)24-23(25-21)18-15-17(9-10-20(18)32-7-2)33(30,31)29-13-11-27(4)12-14-29;1-5-7-14-16-17(23(4)22-14)11(3)20-18(21-16)13-10-12(27(19,24)25)8-9-15(13)26-6-2;1-3-2;1-2/h9-10,15H,6-8,11-14H2,1-5H3;8-10H,5-7H2,1-4H3;;/q;;-1;
InChIKeyKPTYGMPBOCJUOW-UHFFFAOYSA-N
XLogP6.79
TPSA180.42 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.05
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
5-[2-ethoxy-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]-1-methyl-3-propyl-4H-pyrazolo[4,5-d]pyrimidine-7-thione
CID 56838471
1-(4-chlorophenyl)-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-methylpyrazolo[4,5-e][1,2,4]triazine
CID 122179854
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
7-chloro-5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
CID 90972117
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
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-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nn(C)c2c(C)nc(-c3cc(S(=O)(=O)Cl)ccc3OCC)nc12.CCCc1nn(C)c2c(C)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.II.I[I-]I.
What is the InChIKey of 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?
The InChIKey is KPTYGMPBOCJUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S.C18H21ClN4O3S.I3.I2/c1-6-8-19-21-22(28(5)26-19)16(3)24-23(25-21)18-15-17(9-10-20(18)32-7-2)33(30,31)29-13-11-27(4)12-14-29;1-5-7-14-16-17(23(4)22-14)11(3)20-18(21-16)13-10-12(27(19,24)25)8-9-15(13)26-6-2;1-3-2;1-2/h9-10,15H,6-8,11-14H2,1-5H3;8-10H,5-7H2,1-4H3;;/q;;-1;.
What are the key properties of 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?
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 has a molecular weight of 1516.05 g/mol, XLogP of 6.79, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160952192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).