6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid

C13H10ClN3O5 — CID 89326647

IUPAC6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid
SMILESCc1ncc(CO)c(C=O)c1Oc1nnc(Cl)cc1C(=O)O
InChIInChI=1S/C13H10ClN3O5/c1-6-11(9(5-19)7(4-18)3-15-6)22-12-8(13(20)21)2-10(14)16-17-12/h2-3,5,18H,4H2,1H3,(H,20,21)
InChIKeyOFQVAMGYKIYCFI-UHFFFAOYSA-N
MW323.69 g/mol
LogP1.63
Rot. Bonds5

About 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid

6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid (PubChem CID 89326647) has the molecular formula C13H10ClN3O5 and a molecular weight of 323.69 g/mol. Its IUPAC name is 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid
PubChem CID89326647
Molecular FormulaC13H10ClN3O5
Molecular Weight323.69 g/mol
Exact Mass323.03
IUPAC Name6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid
SMILESCc1ncc(CO)c(C=O)c1Oc1nnc(Cl)cc1C(=O)O
InChIInChI=1S/C13H10ClN3O5/c1-6-11(9(5-19)7(4-18)3-15-6)22-12-8(13(20)21)2-10(14)16-17-12/h2-3,5,18H,4H2,1H3,(H,20,21)
InChIKeyOFQVAMGYKIYCFI-UHFFFAOYSA-N
XLogP1.63
TPSA122.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid?
The IUPAC name of 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid (CID 89326647) is 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid is Cc1ncc(CO)c(C=O)c1Oc1nnc(Cl)cc1C(=O)O.
What is the InChIKey of 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid?
The InChIKey is OFQVAMGYKIYCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O5/c1-6-11(9(5-19)7(4-18)3-15-6)22-12-8(13(20)21)2-10(14)16-17-12/h2-3,5,18H,4H2,1H3,(H,20,21).
What are the key properties of 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid?
6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid has a molecular weight of 323.69 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[4-formyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxy]pyridazine-4-carboxylic acid is sourced from PubChem (CID 89326647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).