tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate

C12H17N3O2S — CID 10801796

IUPACtert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
SMILESCSc1cc2c(nn1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C12H17N3O2S/c1-12(2,3)17-11(16)15-6-5-8-7-9(18-4)13-14-10(8)15/h7H,5-6H2,1-4H3
InChIKeyYVJQCDXDUDBMEV-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate

tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate (PubChem CID 10801796) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
PubChem CID10801796
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Nametert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
SMILESCSc1cc2c(nn1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C12H17N3O2S/c1-12(2,3)17-11(16)15-6-5-8-7-9(18-4)13-14-10(8)15/h7H,5-6H2,1-4H3
InChIKeyYVJQCDXDUDBMEV-UHFFFAOYSA-N
XLogP2.50
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 167741125
tert-butyl 6-acetamido-5-fluoro-2,3-dihydroindole-1-carboxylate
CID 59468798
tert-butyl 6-fluoro-5-formyl-2,3-dihydroindole-1-carboxylate
CID 82624854
tert-butyl 5,7-dimethyl-4-oxo-2,3-dihydro-1,8-naphthyridine-1-carboxylate
CID 172639063
tert-butyl 6-(2-trimethylsilylethynyl)-2,3-dihydroindole-1-carboxylate
CID 152530989
tert-butyl 5-(aminomethyl)-2,3-dihydroindole-1-carboxylate;hydrochloride
CID 178200769
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
CID 82382818
tert-butyl 5-bromo-7-methyl-2,3-dihydroindole-1-carboxylate
CID 153360716
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate?
The IUPAC name of tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate (CID 10801796) is tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate is CSc1cc2c(nn1)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate?
The InChIKey is YVJQCDXDUDBMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-12(2,3)17-11(16)15-6-5-8-7-9(18-4)13-14-10(8)15/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate?
tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate has a molecular weight of 267.35 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate is sourced from PubChem (CID 10801796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).