5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid

C12H11N3O3 — CID 68895150

IUPAC5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid
SMILESCc1ccc(-c2n[nH]c(=O)c(N)c2C(=O)O)cc1
InChIInChI=1S/C12H11N3O3/c1-6-2-4-7(5-3-6)10-8(12(17)18)9(13)11(16)15-14-10/h2-5H,1H3,(H2,13,14)(H,15,16)(H,17,18)
InChIKeyPFYVLRHAPCNHIJ-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.03
Rot. Bonds2

About 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid

5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid (PubChem CID 68895150) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid
PubChem CID68895150
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid
SMILESCc1ccc(-c2n[nH]c(=O)c(N)c2C(=O)O)cc1
InChIInChI=1S/C12H11N3O3/c1-6-2-4-7(5-3-6)10-8(12(17)18)9(13)11(16)15-14-10/h2-5H,1H3,(H2,13,14)(H,15,16)(H,17,18)
InChIKeyPFYVLRHAPCNHIJ-UHFFFAOYSA-N
XLogP1.03
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid?
The IUPAC name of 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid (CID 68895150) is 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid.
What is the SMILES notation for 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid?
The canonical SMILES for 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid is Cc1ccc(-c2n[nH]c(=O)c(N)c2C(=O)O)cc1.
What is the InChIKey of 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid?
The InChIKey is PFYVLRHAPCNHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-6-2-4-7(5-3-6)10-8(12(17)18)9(13)11(16)15-14-10/h2-5H,1H3,(H2,13,14)(H,15,16)(H,17,18).
What are the key properties of 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid?
5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid has a molecular weight of 245.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-methylphenyl)-6-oxo-1H-pyridazine-4-carboxylic acid is sourced from PubChem (CID 68895150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).