3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid

C8H11N3O4S — CID 174771122

IUPAC3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCc1nn(S(C)(=O)=O)c2c1C(C(=O)O)NC2
InChIInChI=1S/C8H11N3O4S/c1-4-6-5(3-9-7(6)8(12)13)11(10-4)16(2,14)15/h7,9H,3H2,1-2H3,(H,12,13)
InChIKeyZURJDVTVEMRQKD-UHFFFAOYSA-N
MW245.26 g/mol
LogP-0.77
Rot. Bonds2

About 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid

3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid (PubChem CID 174771122) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
PubChem CID174771122
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Name3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCc1nn(S(C)(=O)=O)c2c1C(C(=O)O)NC2
InChIInChI=1S/C8H11N3O4S/c1-4-6-5(3-9-7(6)8(12)13)11(10-4)16(2,14)15/h7,9H,3H2,1-2H3,(H,12,13)
InChIKeyZURJDVTVEMRQKD-UHFFFAOYSA-N
XLogP-0.77
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid (CID 174771122) is 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid is Cc1nn(S(C)(=O)=O)c2c1C(C(=O)O)NC2.
What is the InChIKey of 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The InChIKey is ZURJDVTVEMRQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-4-6-5(3-9-7(6)8(12)13)11(10-4)16(2,14)15/h7,9H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid?
3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid has a molecular weight of 245.26 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid is sourced from PubChem (CID 174771122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).