ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate

C17H18N4O3S — CID 135482436

IUPACethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H18N4O3S/c1-3-13(16(23)24-4-2)25-17-19-14-12(15(22)20-17)10-18-21(14)11-8-6-5-7-9-11/h5-10,13H,3-4H2,1-2H3,(H,19,20,22)
InChIKeyQLHVJJGDPNYBAW-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.54
Rot. Bonds6

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

ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate (PubChem CID 135482436) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
PubChem CID135482436
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Nameethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C17H18N4O3S/c1-3-13(16(23)24-4-2)25-17-19-14-12(15(22)20-17)10-18-21(14)11-8-6-5-7-9-11/h5-10,13H,3-4H2,1-2H3,(H,19,20,22)
InChIKeyQLHVJJGDPNYBAW-UHFFFAOYSA-N
XLogP2.54
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(4-oxo-1-phenyl-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
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833788
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
methyl (2R)-2-[[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833806
ethyl 2-[[1-(2-hydroxyethyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135731847
(2R)-N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135585171
N,N-diethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135543515
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 175946641
1-(4-methylphenyl)-6-(1-phenylethylsulfanyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468340
N,N-dimethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135697638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate (CID 135482436) is ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate?
The InChIKey is QLHVJJGDPNYBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-13(16(23)24-4-2)25-17-19-14-12(15(22)20-17)10-18-21(14)11-8-6-5-7-9-11/h5-10,13H,3-4H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate?
ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate has a molecular weight of 358.42 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]butanoate is sourced from PubChem (CID 135482436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).