3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid

C7H7N3O4 — CID 22605315

IUPAC3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
SMILESO=C(O)c1nn2c(c1[N+](=O)[O-])CCC2
InChIInChI=1S/C7H7N3O4/c11-7(12)5-6(10(13)14)4-2-1-3-9(4)8-5/h1-3H2,(H,11,12)
InChIKeyVHXIZUADWGVXEJ-UHFFFAOYSA-N
MW197.15 g/mol
LogP0.44
Rot. Bonds2

About 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid

3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid (PubChem CID 22605315) has the molecular formula C7H7N3O4 and a molecular weight of 197.15 g/mol. Its IUPAC name is 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid.

Molecular Properties

Compound Name3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
PubChem CID22605315
Molecular FormulaC7H7N3O4
Molecular Weight197.15 g/mol
Exact Mass197.04
IUPAC Name3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
SMILESO=C(O)c1nn2c(c1[N+](=O)[O-])CCC2
InChIInChI=1S/C7H7N3O4/c11-7(12)5-6(10(13)14)4-2-1-3-9(4)8-5/h1-3H2,(H,11,12)
InChIKeyVHXIZUADWGVXEJ-UHFFFAOYSA-N
XLogP0.44
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid?
The IUPAC name of 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid (CID 22605315) is 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid.
What is the SMILES notation for 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid?
The canonical SMILES for 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid is O=C(O)c1nn2c(c1[N+](=O)[O-])CCC2.
What is the InChIKey of 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid?
The InChIKey is VHXIZUADWGVXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4/c11-7(12)5-6(10(13)14)4-2-1-3-9(4)8-5/h1-3H2,(H,11,12).
What are the key properties of 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid?
3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid has a molecular weight of 197.15 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid is sourced from PubChem (CID 22605315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).