2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione

C15H16N4OS — CID 1234242

IUPAC2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCCOc1ccc(-n2nc3c(=S)[nH]nc(C)c3c2C)cc1
InChIInChI=1S/C15H16N4OS/c1-4-20-12-7-5-11(6-8-12)19-10(3)13-9(2)16-17-15(21)14(13)18-19/h5-8H,4H2,1-3H3,(H,17,21)
InChIKeySSSYEWMEKZAAPX-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.49
Rot. Bonds3

About 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione

2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (PubChem CID 1234242) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
PubChem CID1234242
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
SMILESCCOc1ccc(-n2nc3c(=S)[nH]nc(C)c3c2C)cc1
InChIInChI=1S/C15H16N4OS/c1-4-20-12-7-5-11(6-8-12)19-10(3)13-9(2)16-17-15(21)14(13)18-19/h5-8H,4H2,1-3H3,(H,17,21)
InChIKeySSSYEWMEKZAAPX-UHFFFAOYSA-N
XLogP3.49
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxyphenyl)-3,4-dimethyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazine-7-thione
CID 1234244
2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazin-7-one
CID 1234251
4-isopropyl-1-(2-methoxyphenyl)-1H-pyrazolo[3,4-d]pyridazine-7-thiol
CID 33677579
1-(2-methoxyphenyl)-4-methyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol
CID 33677593
1-(4-methoxyphenyl)-3,5-dimethyl-1H-Pyrazole
CID 13019919
1-[4-(propyloxy)phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 24826366
4-Amino-2-(2-fluoro-4-phenylmethoxyphenyl)-5-propan-2-ylpyrazole-3-carbonitrile
CID 90076983
5-Phenyl-1-(4-propoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 90886022
3,4,5-Trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 130222447
2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazin-7-one
CID 134564197
2-[3,5-Dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynethiol
CID 137392386
2-[3,5-Dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]ethynyl thiohypoiodite
CID 137392501

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The IUPAC name of 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione (CID 1234242) is 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The canonical SMILES for 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is CCOc1ccc(-n2nc3c(=S)[nH]nc(C)c3c2C)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
The InChIKey is SSSYEWMEKZAAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-4-20-12-7-5-11(6-8-12)19-10(3)13-9(2)16-17-15(21)14(13)18-19/h5-8H,4H2,1-3H3,(H,17,21).
What are the key properties of 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione?
2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione has a molecular weight of 300.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione is sourced from PubChem (CID 1234242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).