7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine

C15H16N4OS — CID 30860760

IUPAC7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine
SMILESCOCCSc1nnc(C)c2cnn(-c3ccccc3)c12
InChIInChI=1S/C15H16N4OS/c1-11-13-10-16-19(12-6-4-3-5-7-12)14(13)15(18-17-11)21-9-8-20-2/h3-7,10H,8-9H2,1-2H3
InChIKeyQSLCHDKGGRJTPX-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.86
Rot. Bonds5

About 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine

7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine (PubChem CID 30860760) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine
PubChem CID30860760
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine
SMILESCOCCSc1nnc(C)c2cnn(-c3ccccc3)c12
InChIInChI=1S/C15H16N4OS/c1-11-13-10-16-19(12-6-4-3-5-7-12)14(13)15(18-17-11)21-9-8-20-2/h3-7,10H,8-9H2,1-2H3
InChIKeyQSLCHDKGGRJTPX-UHFFFAOYSA-N
XLogP2.86
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine?
The IUPAC name of 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine (CID 30860760) is 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine?
The canonical SMILES for 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine is COCCSc1nnc(C)c2cnn(-c3ccccc3)c12.
What is the InChIKey of 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine?
The InChIKey is QSLCHDKGGRJTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-11-13-10-16-19(12-6-4-3-5-7-12)14(13)15(18-17-11)21-9-8-20-2/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine?
7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine has a molecular weight of 300.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethylsulfanyl)-4-methyl-1-phenylpyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 30860760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).