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

C9H13N3O4S — CID 174771411

IUPAC3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
SMILESCCc1nn(S(C)(=O)=O)c2c1C(C(=O)O)NC2
InChIInChI=1S/C9H13N3O4S/c1-3-5-7-6(4-10-8(7)9(13)14)12(11-5)17(2,15)16/h8,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyMAFKIZOTVPGVMQ-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.52
Rot. Bonds3

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

3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid (PubChem CID 174771411) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
PubChem CID174771411
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Name3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid
SMILESCCc1nn(S(C)(=O)=O)c2c1C(C(=O)O)NC2
InChIInChI=1S/C9H13N3O4S/c1-3-5-7-6(4-10-8(7)9(13)14)12(11-5)17(2,15)16/h8,10H,3-4H2,1-2H3,(H,13,14)
InChIKeyMAFKIZOTVPGVMQ-UHFFFAOYSA-N
XLogP-0.52
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid?
The IUPAC name of 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid (CID 174771411) is 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid is CCc1nn(S(C)(=O)=O)c2c1C(C(=O)O)NC2.
What is the InChIKey of 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid?
The InChIKey is MAFKIZOTVPGVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-3-5-7-6(4-10-8(7)9(13)14)12(11-5)17(2,15)16/h8,10H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid?
3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methylsulfonyl-5,6-dihydro-4H-pyrrolo[3,4-c]pyrazole-4-carboxylic acid is sourced from PubChem (CID 174771411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).