ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate

C19H22N4O3S — CID 51867842

IUPACethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@H](CC)Sc1nnc(C)c2cnn(-c3ccccc3OC)c12
InChIInChI=1S/C19H22N4O3S/c1-5-16(19(24)26-6-2)27-18-17-13(12(3)21-22-18)11-20-23(17)14-9-7-8-10-15(14)25-4/h7-11,16H,5-6H2,1-4H3/t16-/m0/s1
InChIKeyXJEJCZZWZNFVFC-INIZCTEOSA-N
MW386.48 g/mol
LogP3.57
Rot. Bonds7

About ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate

ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate (PubChem CID 51867842) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate
PubChem CID51867842
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Nameethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate
SMILESCCOC(=O)[C@H](CC)Sc1nnc(C)c2cnn(-c3ccccc3OC)c12
InChIInChI=1S/C19H22N4O3S/c1-5-16(19(24)26-6-2)27-18-17-13(12(3)21-22-18)11-20-23(17)14-9-7-8-10-15(14)25-4/h7-11,16H,5-6H2,1-4H3/t16-/m0/s1
InChIKeyXJEJCZZWZNFVFC-INIZCTEOSA-N
XLogP3.57
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate (CID 51867842) is ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate is CCOC(=O)[C@H](CC)Sc1nnc(C)c2cnn(-c3ccccc3OC)c12.
What is the InChIKey of ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate?
The InChIKey is XJEJCZZWZNFVFC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-5-16(19(24)26-6-2)27-18-17-13(12(3)21-22-18)11-20-23(17)14-9-7-8-10-15(14)25-4/h7-11,16H,5-6H2,1-4H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate?
ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate has a molecular weight of 386.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[1-(2-methoxyphenyl)-4-methylpyrazolo[3,4-d]pyridazin-7-yl]sulfanylbutanoate is sourced from PubChem (CID 51867842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).