3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid

C13H12FN3O2 — CID 80517596

IUPAC3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
SMILESCN(Cc1cccc(F)c1)c1nnccc1C(=O)O
InChIInChI=1S/C13H12FN3O2/c1-17(8-9-3-2-4-10(14)7-9)12-11(13(18)19)5-6-15-16-12/h2-7H,8H2,1H3,(H,18,19)
InChIKeyTUBGCKGRZOLOLT-UHFFFAOYSA-N
MW261.26 g/mol
LogP1.95
Rot. Bonds4

About 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid

3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid (PubChem CID 80517596) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
PubChem CID80517596
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
SMILESCN(Cc1cccc(F)c1)c1nnccc1C(=O)O
InChIInChI=1S/C13H12FN3O2/c1-17(8-9-3-2-4-10(14)7-9)12-11(13(18)19)5-6-15-16-12/h2-7H,8H2,1H3,(H,18,19)
InChIKeyTUBGCKGRZOLOLT-UHFFFAOYSA-N
XLogP1.95
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62703512
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
3-[methyl(propyl)amino]pyridazine-4-carboxylic acid
CID 80517652
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
3-fluoro-2-[(4-fluorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 105382002
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
2,3-difluoro-N-[(3-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 105380305
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 107193614
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
1-ethyl-3-[(3-fluorophenyl)methyl-methylamino]pyrazin-2-one
CID 133447289

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid?
The IUPAC name of 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid (CID 80517596) is 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid is CN(Cc1cccc(F)c1)c1nnccc1C(=O)O.
What is the InChIKey of 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid?
The InChIKey is TUBGCKGRZOLOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-17(8-9-3-2-4-10(14)7-9)12-11(13(18)19)5-6-15-16-12/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid?
3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid has a molecular weight of 261.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid is sourced from PubChem (CID 80517596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).