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

C6H6IN3O2 — CID 146597145

IUPAC3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESO=C(O)N1Cc2[nH]nc(I)c2C1
InChIInChI=1S/C6H6IN3O2/c7-5-3-1-10(6(11)12)2-4(3)8-9-5/h1-2H2,(H,8,9)(H,11,12)
InChIKeyRJCHXKRDJHSFSG-UHFFFAOYSA-N
MW279.04 g/mol
LogP1.01
Rot. Bonds

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

3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (PubChem CID 146597145) has the molecular formula C6H6IN3O2 and a molecular weight of 279.04 g/mol. Its IUPAC name is 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
PubChem CID146597145
Molecular FormulaC6H6IN3O2
Molecular Weight279.04 g/mol
Exact Mass278.95
IUPAC Name3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
SMILESO=C(O)N1Cc2[nH]nc(I)c2C1
InChIInChI=1S/C6H6IN3O2/c7-5-3-1-10(6(11)12)2-4(3)8-9-5/h1-2H2,(H,8,9)(H,11,12)
InChIKeyRJCHXKRDJHSFSG-UHFFFAOYSA-N
XLogP1.01
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.04
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-iodo-5-(2,2,2-trifluoroethyl)-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole
CID 117614475
3,3,3-trifluoro-1-(3-iodo-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl)propan-1-one
CID 118493340
3-(trifluoromethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 166771258
3-Iodo-5-isopropylaminocarbonyl-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 10087338
tert-Butyl 3-iodo-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate
CID 10427041
3-methyl-4,6-dihydro-2H-pyrrolo[3,4-c]pyrazole-5-carboxylic acid
CID 67128084
3-amino-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 67388880
4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid
CID 67389434
3-iodo-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
CID 118493371
butyl 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 146597245
3-Iodo-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylic acid
CID 150843303
3-iodo-2H,4H,5H,6H-pyrrolo[3,4-c]pyrazole hydrochloride
CID 165652309

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid (CID 146597145) is 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is O=C(O)N1Cc2[nH]nc(I)c2C1.
What is the InChIKey of 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
The InChIKey is RJCHXKRDJHSFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN3O2/c7-5-3-1-10(6(11)12)2-4(3)8-9-5/h1-2H2,(H,8,9)(H,11,12).
What are the key properties of 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid?
3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid has a molecular weight of 279.04 g/mol, XLogP of 1.01, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 146597145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).