3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid

C14H14FN3O2 — CID 80517089

IUPAC3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid
SMILESCc1cc(CNc2nnccc2C(=O)O)cc(C)c1F
InChIInChI=1S/C14H14FN3O2/c1-8-5-10(6-9(2)12(8)15)7-16-13-11(14(19)20)3-4-17-18-13/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyZXSDGDQUFWBWIW-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.54
Rot. Bonds4

About 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid

3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid (PubChem CID 80517089) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid
PubChem CID80517089
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid
SMILESCc1cc(CNc2nnccc2C(=O)O)cc(C)c1F
InChIInChI=1S/C14H14FN3O2/c1-8-5-10(6-9(2)12(8)15)7-16-13-11(14(19)20)3-4-17-18-13/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyZXSDGDQUFWBWIW-UHFFFAOYSA-N
XLogP2.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid (CID 80517089) is 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid is Cc1cc(CNc2nnccc2C(=O)O)cc(C)c1F.
What is the InChIKey of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid?
The InChIKey is ZXSDGDQUFWBWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-8-5-10(6-9(2)12(8)15)7-16-13-11(14(19)20)3-4-17-18-13/h3-6H,7H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid?
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).