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

C8H11N3O4S — CID 141411237

IUPACmethyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)[C@@H]1NCc2c1cnn2S(C)(=O)=O
InChIInChI=1S/C8H11N3O4S/c1-15-8(12)7-5-3-10-11(16(2,13)14)6(5)4-9-7/h3,7,9H,4H2,1-2H3/t7-/m1/s1
InChIKeyTVHXANAYGUFVHB-SSDOTTSWSA-N
MW245.26 g/mol
LogP-0.99
Rot. Bonds2

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

methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate (PubChem CID 141411237) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
PubChem CID141411237
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Namemethyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
SMILESCOC(=O)[C@@H]1NCc2c1cnn2S(C)(=O)=O
InChIInChI=1S/C8H11N3O4S/c1-15-8(12)7-5-3-10-11(16(2,13)14)6(5)4-9-7/h3,7,9H,4H2,1-2H3/t7-/m1/s1
InChIKeyTVHXANAYGUFVHB-SSDOTTSWSA-N
XLogP-0.99
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-1-methyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 69109051
1-methyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
CID 69109052
(4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
CID 141411238
(4R)-N-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 141411241
ethyl (4R)-1,4,5,6-tetrahydropyrrolo[3,4-d]pyrazole-4-carboxylate;hydrochloride
CID 141411246
ethyl (4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 141411250
(4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 141411251
(4S)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 141411255
(4S)-4-(methoxymethyl)-2-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole
CID 141411271
1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxamide
CID 141411275
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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The IUPAC name of methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate (CID 141411237) is methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The canonical SMILES for methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate is COC(=O)[C@@H]1NCc2c1cnn2S(C)(=O)=O.
What is the InChIKey of methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
The InChIKey is TVHXANAYGUFVHB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-15-8(12)7-5-3-10-11(16(2,13)14)6(5)4-9-7/h3,7,9H,4H2,1-2H3/t7-/m1/s1.
What are the key properties of methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate?
methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate has a molecular weight of 245.26 g/mol, XLogP of -0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylate is sourced from PubChem (CID 141411237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).