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

C8H13N3O3S — CID 141411238

IUPAC(4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
SMILESCOC[C@H]1NCc2c1cnn2S(C)(=O)=O
InChIInChI=1S/C8H13N3O3S/c1-14-5-7-6-3-10-11(15(2,12)13)8(6)4-9-7/h3,7,9H,4-5H2,1-2H3/t7-/m1/s1
InChIKeySGLKURONIAJCCL-SSDOTTSWSA-N
MW231.28 g/mol
LogP-0.52
Rot. Bonds3

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

(4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole (PubChem CID 141411238) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole.

Molecular Properties

Compound Name(4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
PubChem CID141411238
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name(4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
SMILESCOC[C@H]1NCc2c1cnn2S(C)(=O)=O
InChIInChI=1S/C8H13N3O3S/c1-14-5-7-6-3-10-11(15(2,12)13)8(6)4-9-7/h3,7,9H,4-5H2,1-2H3/t7-/m1/s1
InChIKeySGLKURONIAJCCL-SSDOTTSWSA-N
XLogP-0.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole?
The IUPAC name of (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole (CID 141411238) is (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole.
What is the SMILES notation for (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole?
The canonical SMILES for (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole is COC[C@H]1NCc2c1cnn2S(C)(=O)=O.
What is the InChIKey of (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole?
The InChIKey is SGLKURONIAJCCL-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-14-5-7-6-3-10-11(15(2,12)13)8(6)4-9-7/h3,7,9H,4-5H2,1-2H3/t7-/m1/s1.
What are the key properties of (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole?
(4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole has a molecular weight of 231.28 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(methoxymethyl)-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole is sourced from PubChem (CID 141411238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).