3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid

C13H12FN3O2 — CID 80517463

IUPAC3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid
SMILESCC(Nc1nnccc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H12FN3O2/c1-8(9-3-2-4-10(14)7-9)16-12-11(13(18)19)5-6-15-17-12/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyUAHLIHXQSNVUCZ-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.49
Rot. Bonds4

About 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid

3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid (PubChem CID 80517463) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid
PubChem CID80517463
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid
SMILESCC(Nc1nnccc1C(=O)O)c1cccc(F)c1
InChIInChI=1S/C13H12FN3O2/c1-8(9-3-2-4-10(14)7-9)16-12-11(13(18)19)5-6-15-17-12/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKeyUAHLIHXQSNVUCZ-UHFFFAOYSA-N
XLogP2.49
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(3-fluorophenyl)ethylamino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62711199
2-bromo-6-[1-(3-fluorophenyl)ethylamino]benzoic acid
CID 114887985
3-[1-(3-chlorophenyl)ethylamino]pyridazine-4-carbothioamide
CID 80511406
3-[1-(1,3-thiazol-2-yl)ethylamino]pyridazine-4-carboxylic acid
CID 80516783
8-[[(1R)-1-(3-fluorophenyl)ethyl]amino]imidazo[1,2-a]pyrazine-2-carboxylic acid
CID 167849172
2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 60655016
3-(3-methylpentan-2-ylamino)pyridazine-4-carboxylic acid
CID 80517927
methyl 4-fluoro-2-[1-(3-fluorophenyl)ethylamino]benzoate
CID 43735257
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765
N-[(1R)-1-(3-fluorophenyl)ethyl]acetamide
CID 81366934
2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
6-chloro-2-[1-(3-chlorophenyl)ethylamino]pyridine-3-carboxylic acid
CID 63537177

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid (CID 80517463) is 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid is CC(Nc1nnccc1C(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid?
The InChIKey is UAHLIHXQSNVUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-8(9-3-2-4-10(14)7-9)16-12-11(13(18)19)5-6-15-17-12/h2-8H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid?
3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluorophenyl)ethylamino]pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).