2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid

C12H10N4O4 — CID 175575614

IUPAC2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
SMILESO=C(O)N1Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2C1
InChIInChI=1S/C12H10N4O4/c17-12(18)14-5-8-6-15(13-11(8)7-14)9-1-3-10(4-2-9)16(19)20/h1-4,6H,5,7H2,(H,17,18)
InChIKeySHLHJXHWZAWEJR-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.77
Rot. Bonds2

About 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid

2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid (PubChem CID 175575614) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
PubChem CID175575614
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid
SMILESO=C(O)N1Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2C1
InChIInChI=1S/C12H10N4O4/c17-12(18)14-5-8-6-15(13-11(8)7-14)9-1-3-10(4-2-9)16(19)20/h1-4,6H,5,7H2,(H,17,18)
InChIKeySHLHJXHWZAWEJR-UHFFFAOYSA-N
XLogP1.77
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.77
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 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The IUPAC name of 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid (CID 175575614) is 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The canonical SMILES for 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid is O=C(O)N1Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2C1.
What is the InChIKey of 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
The InChIKey is SHLHJXHWZAWEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c17-12(18)14-5-8-6-15(13-11(8)7-14)9-1-3-10(4-2-9)16(19)20/h1-4,6H,5,7H2,(H,17,18).
What are the key properties of 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid?
2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175575614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).