methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate

C15H13ClN4O3S — CID 135467348

IUPACmethyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C15H13ClN4O3S/c1-8(14(22)23-2)24-15-18-12-11(13(21)19-15)7-17-20(12)10-5-3-9(16)4-6-10/h3-8H,1-2H3,(H,18,19,21)
InChIKeyUCXXJLNIMLUELP-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate

methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate (PubChem CID 135467348) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate
PubChem CID135467348
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Namemethyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C15H13ClN4O3S/c1-8(14(22)23-2)24-15-18-12-11(13(21)19-15)7-17-20(12)10-5-3-9(16)4-6-10/h3-8H,1-2H3,(H,18,19,21)
InChIKeyUCXXJLNIMLUELP-UHFFFAOYSA-N
XLogP2.42
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate with MolForge

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Related Compounds

2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide
CID 135398509
5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 2578228
1-(3-chlorophenyl)-6-(2-hydroxyethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136232559
5-Amino-6-ethylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 940122
5-Amino-1-phenyl-6-prop-2-enylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1855852
5-Amino-1-phenyl-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-4-one
CID 1983606
5-Amino-6-methylsulfanyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
CID 709807
1-phenyl-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135500631
methyl 2-((4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)butanoate
CID 135515104
Ethyl 2-{[1-(4-fluorophenyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL]sulfanyl}acetate
CID 135464473
1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135465285
1-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135399103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate (CID 135467348) is methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate?
The InChIKey is UCXXJLNIMLUELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c1-8(14(22)23-2)24-15-18-12-11(13(21)19-15)7-17-20(12)10-5-3-9(16)4-6-10/h3-8H,1-2H3,(H,18,19,21).
What are the key properties of methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate?
methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate has a molecular weight of 364.81 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 135467348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).