ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate

C7H9N3O2S2 — CID 70378432

IUPACethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)SNS2
InChIInChI=1S/C7H9N3O2S2/c1-3-12-7(11)4-5-6(8-10(4)2)14-9-13-5/h9H,3H2,1-2H3
InChIKeyUOSANNTZKFJDAJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.21
Rot. Bonds2

About ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate

ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate (PubChem CID 70378432) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate
PubChem CID70378432
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Nameethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)SNS2
InChIInChI=1S/C7H9N3O2S2/c1-3-12-7(11)4-5-6(8-10(4)2)14-9-13-5/h9H,3H2,1-2H3
InChIKeyUOSANNTZKFJDAJ-UHFFFAOYSA-N
XLogP1.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-ethyl-1,3-dimethylpyrazole-5-carboxylate
CID 151322614
ethyl 5-ethynyl-2,4-dimethylpyrazole-3-carboxylate
CID 155574912
ethyl 5-iodo-3-methyltriazole-4-carboxylate
CID 90298564
ethyl 4-amino-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 125041878
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
CID 24728986
ethyl 5-(hydroxymethyl)-2-methyl-1,2,4-triazole-3-carboxylate
CID 155820989
2-ethoxyethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124995
ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate
CID 162639234
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate
CID 165416767
ethyl 3-(5-chloro-3-fluoro-2-pyridinyl)-1,4-dimethylpyrazole-5-carboxylate
CID 54116858

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate?
The IUPAC name of ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate (CID 70378432) is ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate.
What is the SMILES notation for ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate?
The canonical SMILES for ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate is CCOC(=O)c1c2c(nn1C)SNS2.
What is the InChIKey of ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate?
The InChIKey is UOSANNTZKFJDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c1-3-12-7(11)4-5-6(8-10(4)2)14-9-13-5/h9H,3H2,1-2H3.
What are the key properties of ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate?
ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate has a molecular weight of 231.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methylpyrazolo[3,4-d][1,3,2]dithiazole-6-carboxylate is sourced from PubChem (CID 70378432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).