methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate

C17H18N4O3S — CID 135833788

IUPACmethyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
SMILESCC[C@@H](Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1)C(=O)OC
InChIInChI=1S/C17H18N4O3S/c1-4-13(16(23)24-3)25-17-19-14-12(15(22)20-17)9-18-21(14)11-7-5-10(2)6-8-11/h5-9,13H,4H2,1-3H3,(H,19,20,22)/t13-/m1/s1
InChIKeyDNVRNYHOPBKPIU-CYBMUJFWSA-N
MW358.42 g/mol
LogP2.46
Rot. Bonds5

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

methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate (PubChem CID 135833788) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
PubChem CID135833788
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Namemethyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
SMILESCC[C@@H](Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1)C(=O)OC
InChIInChI=1S/C17H18N4O3S/c1-4-13(16(23)24-3)25-17-19-14-12(15(22)20-17)9-18-21(14)11-7-5-10(2)6-8-11/h5-9,13H,4H2,1-3H3,(H,19,20,22)/t13-/m1/s1
InChIKeyDNVRNYHOPBKPIU-CYBMUJFWSA-N
XLogP2.46
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135487901
ethyl (2S)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833785
methyl (2R)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833806
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
CID 135482436
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
1-(4-methylphenyl)-6-propylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135418830
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135731847
ethyl 2-[[1-(4-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetate
CID 136637717
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
CID 135877898

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?
The IUPAC name of methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate (CID 135833788) is methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?
The canonical SMILES for methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate is CC[C@@H](Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[nH]1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?
The InChIKey is DNVRNYHOPBKPIU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-4-13(16(23)24-3)25-17-19-14-12(15(22)20-17)9-18-21(14)11-7-5-10(2)6-8-11/h5-9,13H,4H2,1-3H3,(H,19,20,22)/t13-/m1/s1.
What are the key properties of methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate?
methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate has a molecular weight of 358.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 135833788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).