1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid

C8H5ClN4O3 — CID 61389259

IUPAC1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Cl)nn2)C(=O)C1
InChIInChI=1S/C8H5ClN4O3/c9-5-1-2-6(11-10-5)13-7(14)3-4(12-13)8(15)16/h1-2H,3H2,(H,15,16)
InChIKeyKXFDASVDQCRILF-UHFFFAOYSA-N
MW240.61 g/mol
LogP0.31
Rot. Bonds2

About 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid

1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 61389259) has the molecular formula C8H5ClN4O3 and a molecular weight of 240.61 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID61389259
Molecular FormulaC8H5ClN4O3
Molecular Weight240.61 g/mol
Exact Mass240.01
IUPAC Name1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(c2ccc(Cl)nn2)C(=O)C1
InChIInChI=1S/C8H5ClN4O3/c9-5-1-2-6(11-10-5)13-7(14)3-4(12-13)8(15)16/h1-2H,3H2,(H,15,16)
InChIKeyKXFDASVDQCRILF-UHFFFAOYSA-N
XLogP0.31
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid (CID 61389259) is 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid is O=C(O)C1=NN(c2ccc(Cl)nn2)C(=O)C1.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is KXFDASVDQCRILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3/c9-5-1-2-6(11-10-5)13-7(14)3-4(12-13)8(15)16/h1-2H,3H2,(H,15,16).
What are the key properties of 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid?
1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 240.61 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-3-yl)-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 61389259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).