ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate

C9H13N3O4S — CID 141411250

IUPACethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCCOC(=O)[C@H]1NCc2c1cnn2S(C)(=O)=O
InChIInChI=1S/C9H13N3O4S/c1-3-16-9(13)8-6-4-11-12(17(2,14)15)7(6)5-10-8/h4,8,10H,3,5H2,1-2H3/t8-/m0/s1
InChIKeySEDUNNJUJBWJLE-QMMMGPOBSA-N
MW259.29 g/mol
LogP-0.60
Rot. Bonds3

About ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate

ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate (PubChem CID 141411250) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
PubChem CID141411250
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Nameethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCCOC(=O)[C@H]1NCc2c1cnn2S(C)(=O)=O
InChIInChI=1S/C9H13N3O4S/c1-3-16-9(13)8-6-4-11-12(17(2,14)15)7(6)5-10-8/h4,8,10H,3,5H2,1-2H3/t8-/m0/s1
InChIKeySEDUNNJUJBWJLE-QMMMGPOBSA-N
XLogP-0.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 141411237
(4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
CID 141411238
ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride
CID 141411246
(4S)-4-(methoxymethyl)-2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 141411271
methyl (4S)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride
CID 141411276
5-O-tert-butyl 4-O-ethyl (4S)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
CID 148194861
5-O-tert-butyl 4-O-methyl (4R)-1-methylsulfonyl-4,6-dihydropyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
CID 152198013
methyl 2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylate;hydrochloride
CID 169171779
methyl 2-methyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylate;molecular hydrogen
CID 169171872
methyl 1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride
CID 169792226
4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
CID 174771117
3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 174771122

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The IUPAC name of ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate (CID 141411250) is ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate is CCOC(=O)[C@H]1NCc2c1cnn2S(C)(=O)=O.
What is the InChIKey of ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The InChIKey is SEDUNNJUJBWJLE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-3-16-9(13)8-6-4-11-12(17(2,14)15)7(6)5-10-8/h4,8,10H,3,5H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate has a molecular weight of 259.29 g/mol, XLogP of -0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate is sourced from PubChem (CID 141411250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).