ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate

C18H20N4O2S — CID 51894103

IUPACethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(C)c2cnn(-c3ccc(C)cc3)c12
InChIInChI=1S/C18H20N4O2S/c1-5-24-18(23)13(4)25-17-16-15(12(3)20-21-17)10-19-22(16)14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyBIGMFYQNXDZQOK-CYBMUJFWSA-N
MW356.45 g/mol
LogP3.48
Rot. Bonds5

About ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate

ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate (PubChem CID 51894103) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate
PubChem CID51894103
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Nameethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate
SMILESCCOC(=O)[C@@H](C)Sc1nnc(C)c2cnn(-c3ccc(C)cc3)c12
InChIInChI=1S/C18H20N4O2S/c1-5-24-18(23)13(4)25-17-16-15(12(3)20-21-17)10-19-22(16)14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3/t13-/m1/s1
InChIKeyBIGMFYQNXDZQOK-CYBMUJFWSA-N
XLogP3.48
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163411
ethyl (2S)-2-[3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-7-yl]sulfanylpropanoate
CID 7163412
ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate
CID 51867842
ethyl (2R)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoate
CID 136801862
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 (2S)-2-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanoate
CID 7160455
ethyl 2-[1-(4-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
CID 655144
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine
CID 30860760
methyl (2R)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]butanoate
CID 135833788

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate (CID 51894103) is ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate is CCOC(=O)[C@@H](C)Sc1nnc(C)c2cnn(-c3ccc(C)cc3)c12.
What is the InChIKey of ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate?
The InChIKey is BIGMFYQNXDZQOK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-5-24-18(23)13(4)25-17-16-15(12(3)20-21-17)10-19-22(16)14-8-6-11(2)7-9-14/h6-10,13H,5H2,1-4H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate?
ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate has a molecular weight of 356.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylpropanoate is sourced from PubChem (CID 51894103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).