1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid

C14H9ClN4O2 — CID 23090177

IUPAC1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C14H9ClN4O2/c15-12-6-7-13(17-16-12)19-11(8-10(18-19)14(20)21)9-4-2-1-3-5-9/h1-8H,(H,20,21)
InChIKeyKLLNAMUBYDGTNU-UHFFFAOYSA-N
MW300.71 g/mol
LogP2.68
Rot. Bonds3

About 1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid

1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid (PubChem CID 23090177) has the molecular formula C14H9ClN4O2 and a molecular weight of 300.71 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid
PubChem CID23090177
Molecular FormulaC14H9ClN4O2
Molecular Weight300.71 g/mol
Exact Mass300.04
IUPAC Name1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C14H9ClN4O2/c15-12-6-7-13(17-16-12)19-11(8-10(18-19)14(20)21)9-4-2-1-3-5-9/h1-8H,(H,20,21)
InChIKeyKLLNAMUBYDGTNU-UHFFFAOYSA-N
XLogP2.68
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.71
LogP ≤ 52.68
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-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid (CID 23090177) is 1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccccc2)n(-c2ccc(Cl)nn2)n1.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid?
The InChIKey is KLLNAMUBYDGTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O2/c15-12-6-7-13(17-16-12)19-11(8-10(18-19)14(20)21)9-4-2-1-3-5-9/h1-8H,(H,20,21).
What are the key properties of 1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid?
1-(6-chloropyridazin-3-yl)-5-phenylpyrazole-3-carboxylic acid has a molecular weight of 300.71 g/mol, XLogP of 2.68, 3 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-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 23090177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).