4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

C15H12ClN3O3 — CID 178115399

IUPAC4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2nccc(Oc3ccc(N)c(Cl)c3)c12
InChIInChI=1S/C15H12ClN3O3/c1-8-10(15(20)21)7-19-14(8)13(4-5-18-19)22-9-2-3-12(17)11(16)6-9/h2-7H,17H2,1H3,(H,20,21)
InChIKeyBNYJERBUACLXHG-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.37
Rot. Bonds3

About 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid

4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (PubChem CID 178115399) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
PubChem CID178115399
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Name4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid
SMILESCc1c(C(=O)O)cn2nccc(Oc3ccc(N)c(Cl)c3)c12
InChIInChI=1S/C15H12ClN3O3/c1-8-10(15(20)21)7-19-14(8)13(4-5-18-19)22-9-2-3-12(17)11(16)6-9/h2-7H,17H2,1H3,(H,20,21)
InChIKeyBNYJERBUACLXHG-UHFFFAOYSA-N
XLogP3.37
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The IUPAC name of 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid (CID 178115399) is 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid.
What is the SMILES notation for 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The canonical SMILES for 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is Cc1c(C(=O)O)cn2nccc(Oc3ccc(N)c(Cl)c3)c12.
What is the InChIKey of 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
The InChIKey is BNYJERBUACLXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-8-10(15(20)21)7-19-14(8)13(4-5-18-19)22-9-2-3-12(17)11(16)6-9/h2-7H,17H2,1H3,(H,20,21).
What are the key properties of 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid?
4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid has a molecular weight of 317.73 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-chlorophenoxy)-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylic acid is sourced from PubChem (CID 178115399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).