3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid

C8H5IN4O2 — CID 80517371

IUPAC3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1-n1cc(I)cn1
InChIInChI=1S/C8H5IN4O2/c9-5-3-11-13(4-5)7-6(8(14)15)1-2-10-12-7/h1-4H,(H,14,15)
InChIKeyVZVVYMTZZWYFQA-UHFFFAOYSA-N
MW316.06 g/mol
LogP0.97
Rot. Bonds2

About 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid

3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid (PubChem CID 80517371) has the molecular formula C8H5IN4O2 and a molecular weight of 316.06 g/mol. Its IUPAC name is 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid
PubChem CID80517371
Molecular FormulaC8H5IN4O2
Molecular Weight316.06 g/mol
Exact Mass315.95
IUPAC Name3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid
SMILESO=C(O)c1ccnnc1-n1cc(I)cn1
InChIInChI=1S/C8H5IN4O2/c9-5-3-11-13(4-5)7-6(8(14)15)1-2-10-12-7/h1-4H,(H,14,15)
InChIKeyVZVVYMTZZWYFQA-UHFFFAOYSA-N
XLogP0.97
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.06
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid?
The IUPAC name of 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid (CID 80517371) is 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid?
The canonical SMILES for 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid is O=C(O)c1ccnnc1-n1cc(I)cn1.
What is the InChIKey of 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid?
The InChIKey is VZVVYMTZZWYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IN4O2/c9-5-3-11-13(4-5)7-6(8(14)15)1-2-10-12-7/h1-4H,(H,14,15).
What are the key properties of 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid?
3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid has a molecular weight of 316.06 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodopyrazol-1-yl)pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).