methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate

C14H9Cl3N4O3S — CID 135402936

IUPACmethyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C14H9Cl3N4O3S/c1-24-14(23)10-18-11-8(12(22)19-10)13(25-2)20-21(11)9-6(16)3-5(15)4-7(9)17/h3-4H,1-2H3,(H,18,19,22)
InChIKeyKWZFMJOVAVBCKE-UHFFFAOYSA-N
MW419.68 g/mol
LogP3.58
Rot. Bonds3

About methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate

methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 135402936) has the molecular formula C14H9Cl3N4O3S and a molecular weight of 419.68 g/mol. Its IUPAC name is methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID135402936
Molecular FormulaC14H9Cl3N4O3S
Molecular Weight419.68 g/mol
Exact Mass417.95
IUPAC Namemethyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C14H9Cl3N4O3S/c1-24-14(23)10-18-11-8(12(22)19-10)13(25-2)20-21(11)9-6(16)3-5(15)4-7(9)17/h3-4H,1-2H3,(H,18,19,22)
InChIKeyKWZFMJOVAVBCKE-UHFFFAOYSA-N
XLogP3.58
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

3-methylsulfanyl-6-(methylsulfanylmethyl)-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135402934
6-(methylaminomethyl)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
CID 135436705
(2-chlorophenyl)-[5-(methylamino)-3-methylsulfanyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]methanone
CID 12050308
6-[(3-hydroxyphenyl)methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135544130
methyl 4-hydroxy-5-(4-methylphenyl)-6-oxo-1H-pyrimidine-2-carboxylate
CID 79436249
3,5-dichloro-4-[3-ethyl-6-[(3-methoxyphenyl)methyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]-N-methylbenzamide
CID 135547906
1-methylsulfonyl-3-[4-[[4-oxo-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]phenyl]urea
CID 135754652
6-[[5-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrol-2-yl]methyl]-3-propan-2-yl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydrochloride
CID 162313566
dimethyl 3-methylsulfanyl-4-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5,6-dicarboxylate
CID 135832618
methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172
methyl 8-chloro-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517685
methyl 1,5-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxylate
CID 6461919

Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate (CID 135402936) is methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate is COC(=O)c1nc2c(c(SC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is KWZFMJOVAVBCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N4O3S/c1-24-14(23)10-18-11-8(12(22)19-10)13(25-2)20-21(11)9-6(16)3-5(15)4-7(9)17/h3-4H,1-2H3,(H,18,19,22).
What are the key properties of methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate?
methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 419.68 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135402936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).